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Chemical Structure| 18724-32-8 Chemical Structure| 18724-32-8
Chemical Structure| 18724-32-8

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CAS No.: 18724-32-8

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Product Details of [ 18724-32-8 ]

CAS No. :18724-32-8
Formula : C20H38O3Si2
M.W : 382.68
SMILES Code : C[Si](CCC1CC2OC2CC1)(O[Si](CCC3CC4OC4CC3)(C)C)C
MDL No. :MFCD03262840
InChI Key :UQOXIKVRXYCUMT-UHFFFAOYSA-N
Pubchem ID :11068996

Safety of [ 18724-32-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 18724-32-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 25
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 8
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 108.79
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

34.29 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

4.98
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.34
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.33
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.19
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.22
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.21

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.05
Solubility 0.00342 mg/ml ; 0.00000894 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-5.81
Solubility 0.000589 mg/ml ; 0.00000154 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.35
Solubility 0.0171 mg/ml ; 0.0000446 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.84 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<3.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 5.69

Application In Synthesis [ 18724-32-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 18724-32-8 ]

[ 18724-32-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 106-86-5 ]
  • [ 18724-32-8 ]
  • 2
  • [ 106-86-5 ]
  • [ 3277-26-7 ]
  • [ 18724-32-8 ]
YieldReaction ConditionsOperation in experiment
2C8H18S*3Cl(1-)*Rh(3+); In ethanol; hexane; at 82℃; for 3h;Heating / reflux; This example describes the preparation of 1,3-bis(1,2-epoxy-4-cyclohexylethyl)-1,1,3,3-tetramethyldisiloxane, MEME (I) using RhCl3(SBu2)3 as the hydrosilation catalyst. This reaction was carried out under dry nitrogen, using hot glassware set-up.. A 1-L, 3-necked, round-bottomed flask, equipped with a condenser, addition funnel, and thermometer was charged with 111 g (893 mmol) VCHO under nitrogen flow, followed by 14 microliters of RhCl3(SBu2)3 catalyst solution (3 ppm Rh based on final product weight) and approximately 400 ml hexane.. The addition funnel was charged with MHMH (60 g, 447 mmol) under nitrogen, followed by 10 ml of hexane.. The reaction solution was heated to reflux with stirring, resulting in a solution temperature of 82C. The silane was added dropwise over the course of an hour, resulting in an increase in reflux rate.. The reaction was refluxed for two hours after complete addition of the MHMH, with periodic monitoring of the mixture by infrared spectroscopy.. When the Si-H absorption of MHMH at approximately 2100 cm-1 disappeared, the reaction was judged to be complete.. The solution was cooled to room temperature; the condenser and thermometer were replaced with stopcocks and the addition funnel with a short-path distillation head.. The solution was stripped of volatile components until the vapor temperature was above 50C, and then began to decrease.. The colorless material that remained in the reaction flask weighed 169 g, with manipulative losses accounting for the lost material.
platinum(II)Cl2(bis(triphenylphsphine)); In dichloromethane; toluene; at 124 - 126℃; for 4.75h;Heating / reflux; Example 1. This example describes the preparation of 1,3-bis(1,2-epoxy-4-cyclohexylethyl)-1,1,3,3-tetramethyldisiloxane, MEME (I) using parts per billion levels of the hydrosilation catalyst, PtCl2(PPh3)2. A 1-liter, 3-necked, round-bottomed flask equipped with a condenser, addition funnel, and thermometer was charged with VCHO (111 g, 893 mmol), followed by 4 microliters of a solution of PtCl2(PPh3)2 in dichloromethane (containing 150 ppb of Pt based on weight of final product) and toluene (150 ml).. The addition funnel was charged with MHMH (60 g, 447 mmol) under nitrogen, followed by toluene (10 ml).. The reaction solution was heated to reflux with stirring, resulting in a solution temperature of 124C. The MHMH solution was then added drop wise over the course of about 45 min, resulting in an increase in reflux rate and solution temperature to 126C. After the addition of the MHMH solution was complete, the reaction mixture was refluxed for about four hours, with periodic testing of the reaction mixture by infrared spectroscopy.. When the peak at approximately 2100 cm-1 disappeared, indicating complete consumption of MHMH, the reaction was judged to be complete.. The solution was cooled to room temperature; the condenser and thermometer were replaced with stopcocks and the addition funnel with a short-path distillation head. The solution was heated with a water bath at 85 C and stripped of volatile components until the vapor temperature was above 70 C. No gel formation was observed during and after the stripping process.. Proton NMR spectrum of the residual material in the reaction flask showed it to be the desired product and free of residual solvent and VCHO. The final product weighed 163.5 g.. Manipulative losses account for the lost material.
With sodium hydrogencarbonate;platinum on activated charcoal; In water; at 90℃; for 5h; A 100 ml reactor is charged with 66 g (531 mmol=1.05 eq) of VCMX, the required amount of platinum in the form of the Pt on black catalyst 2S, and optionally water and sodium hydrogencarbonate. The reaction mixture is subsequently heated to 90 C. 34 g (506 mmol=1 eq) of M'2 are then run dropwise into the reactor over 5 h. In the course of the synthesis the progress of the reaction is determined by the disappearance of the ?SiH units and the disappearance where appropriate of the epoxy functions, which is monitored by potentiometric assay. When all of the ?SiH units have undergone reaction, the reaction mixture is filtered and then devolatilized for 7 hours under vacuum at a high temperature in the presence or absence of sodium hydrogencarbonate. The viscosity, which is directly correlated with the loss of epoxide functions, is measured before and after devolatilization. The product obtained contains between 85 and 99% of silicone (1) of formula (A) above and of CAS RN 18724.32.-8.
 

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