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Chemical Structure| 1070-62-8 Chemical Structure| 1070-62-8

Structure of Monoethyl Glutarate
CAS No.: 1070-62-8

Chemical Structure| 1070-62-8

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CAS No.: 1070-62-8

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Product Details of [ 1070-62-8 ]

CAS No. :1070-62-8
Formula : C7H12O4
M.W : 160.17
SMILES Code : O=C(O)CCCC(OCC)=O
MDL No. :MFCD00014379
InChI Key :MYMNBFURSYZQBR-UHFFFAOYSA-N
Pubchem ID :66114

Safety of [ 1070-62-8 ]

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

Computational Chemistry of [ 1070-62-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 0.71
Num. rotatable bonds 6
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 38.82
TPSA ?

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

63.6 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.24
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

0.55
Log Po/w (WLOGP)?

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

0.8
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.

0.6
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

0.62
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.76

Water Solubility

Log S (ESOL):?

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

-0.78
Solubility 26.4 mg/ml ; 0.165 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.46
Solubility 5.59 mg/ml ; 0.0349 mol/l
Class?

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

Very 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

-0.94
Solubility 18.5 mg/ml ; 0.115 mol/l
Class?

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

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

 No
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

 No
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.

-6.89 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.

0.56

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

0.0 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<1.0
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)

 1.71

Application In Synthesis of [ 1070-62-8 ]

* 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 [ 1070-62-8 ]

[ 1070-62-8 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 108-55-4 ]
  • [ 64-17-5 ]
  • [ 1070-62-8 ]
  • 2
  • [ 108-55-4 ]
  • [ 141-52-6 ]
  • [ 1070-62-8 ]
  • 3
  • [ 110-94-1 ]
  • [ 623-81-4 ]
  • [ 1070-62-8 ]
  • 4
  • [ 110-94-1 ]
  • [ 818-38-2 ]
  • [ 1070-62-8 ]
  • 5
  • [ 91-16-7 ]
  • [ 1070-62-8 ]
  • [ 101499-71-2 ]
  • 6
  • [ 1070-62-8 ]
  • [ 2724-57-4 ]
  • [ 1603-03-8 ]
  • 7
  • [ 1070-62-8 ]
  • [ 6250-72-2 ]
  • [ 59708-74-6 ]
  • 8
  • [ 1070-62-8 ]
  • [ 135-77-3 ]
  • [ 92865-60-6 ]
  • 5-oxo-5-(2,4,5-trimethoxy-phenyl)-valeric acid ethyl ester [ No CAS ]
  • 9
  • [ 1070-62-8 ]
  • [ 2050-23-9 ]
  • 10
  • [ 1119-40-0 ]
  • [ 1070-62-8 ]
  • 11
  • [ 1070-62-8 ]
  • [ 529-34-0 ]
  • 5-oxo-5-(1-oxo-1,2,3,4-tetrahydro-[2]naphthyl)-valeric acid [ No CAS ]
  • 5-oxo-5-(1-oxo-1,2,3,4-tetrahydro-[2]naphthyl)-valeric acid ethyl ester [ No CAS ]
  • 12
  • [ 1070-62-8 ]
  • [ 114-07-8 ]
  • [ 121074-83-7 ]
  • 13
  • [ 64-17-5 ]
  • [ 1070-62-8 ]
  • [ 7209-00-9 ]
  • 14
  • [ 1070-62-8 ]
  • [ 738-65-8 ]
  • [ 98542-44-0 ]
  • 15
  • [ 1070-62-8 ]
  • [ 5205-39-0 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; for 4h;Inert atmosphere; Reflux; 80 g of <strong>[1070-62-8]5-ethoxy-5-oxopentanoic acid</strong> (0.5 mol) were placed in 150 ml of thionyl chloride in a 1 I three-necked flask equipped with a thermometer, a condenser, an argon inlet, a bubbler, a dropping funnel and a magnetic stirrer. The mixture was then brought, with stirring, to the reflux of the thionyl chloride for 4 hours and then 80 g of bromine (0.5 mol) were added dropwise so as to maintain the bromine vapours in thereactor. The reflux was thus maintained for 5 hours after the addition of bromine and then the mixture was allowed to return to ambient temperature.Evaporation under reduced pressure was then carried out in order to obtain a lightly coloured oil. This oil was then added, dropwise, to 500 ml of ethanol while keeping the temperature at 10°C by means of an ice bath. Evaporation under reduced pressurewas subsequently carried out, and then the residue was purified by vacuum distillation. A colourless oil was thus obtained, the analyses of which are in accordance with the chemical structure.
  • 17
  • [ 1070-62-8 ]
  • [ 78-90-0 ]
  • [ 61796-52-9 ]
  • 18
  • [ 1070-62-8 ]
  • [ 75-65-0 ]
  • [ 63128-51-8 ]
  • 19
  • [ 271-89-6 ]
  • [ 1070-62-8 ]
  • [ 94002-25-2 ]
  • 20
  • [ 7719-09-7 ]
  • [ 1070-62-8 ]
  • [ 5205-39-0 ]
  • 21
  • [ 1070-62-8 ]
  • [ 110-94-1 ]
  • 22
  • [ 1070-62-8 ]
  • [ 139030-01-6 ]
  • 23
  • [ 20643-20-3 ]
  • [ 1070-62-8 ]
  • 24
  • [ 117903-19-2 ]
  • [ 110-94-1 ]
  • [ 64-17-5 ]
  • [ 1070-62-8 ]
  • [ 53594-71-1 ]
  • [ 67-63-0 ]
  • 25
  • [ 1070-62-8 ]
  • [ 71-43-2 ]
  • [ 116805-87-9 ]
  • 26
  • [ 1070-62-8 ]
  • [ 160677-41-8 ]
  • [ 1026846-23-0 ]
  • 27
  • [ 1070-62-8 ]
  • [ 10137-67-4 ]
  • 30
  • [ 818-38-2 ]
  • Al2O3 [ No CAS ]
  • [ 110-94-1 ]
  • [ 74-85-1 ]
  • [ 1070-62-8 ]
  • 31
  • [ 64562-04-5 ]
  • [ 1070-62-8 ]
  • 32
  • [ 1193-55-1 ]
  • [ 64-17-5 ]
  • [ 1070-62-8 ]
  • [ 818-38-2 ]
  • 33
  • [ 1070-62-8 ]
  • [ 350252-69-6 ]
 

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