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Chemical Structure| 808-57-1 Chemical Structure| 808-57-1
Chemical Structure| 808-57-1

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CAS No.: 808-57-1

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Product Details of [ 808-57-1 ]

CAS No. :808-57-1
Formula : C24H24O6
M.W : 408.44
SMILES Code : COC1=C(OC)C=C2C3=CC(OC)=C(OC)C=C3C4=CC(OC)=C(OC)C=C4C2=C1
MDL No. :MFCD00075571
InChI Key :TXROZCSFVVIBFI-UHFFFAOYSA-N
Pubchem ID :4607363

Safety of [ 808-57-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 808-57-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 30
Num. arom. heavy atoms 18
Fraction Csp3 0.25
Num. rotatable bonds 6
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 117.91
TPSA ?

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

55.38 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

4.07
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

4.71
Log Po/w (WLOGP)?

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

5.2
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.

2.62
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

5.32
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.38

Water Solubility

Log S (ESOL):?

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

-5.39
Solubility 0.00167 mg/ml ; 0.0000041 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.

-5.6
Solubility 0.00102 mg/ml ; 0.0000025 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

-8.11
Solubility 0.00000321 mg/ml ; 0.0000000079 mol/l
Class?

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

Poorly 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

 Yes
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

 Yes
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.

-5.45 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

 0.0
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

1.0 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<2.0
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)

 2.24

Application In Synthesis of [ 808-57-1 ]

* 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 [ 808-57-1 ]

[ 808-57-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 808-57-1 ]
  • [ 4877-80-9 ]
YieldReaction ConditionsOperation in experiment
100% With boron tribromide; In dichloromethane; at 20℃; The preparation of compound 4 is similar to that reported in the literature[14]. Hexamethoxytriphenylene (7 g, 17.14 mmol) was dissolved in dichoromethane (50 ml) and the solution thus obtained was cooled in ice bath. A solution of boron tribromide (11.47 ml) was then added slowly to the reaction mixture over a period of 30 min. After complete addition, the reaction was left stirring overnight in room temperature.The reaction mixture was then slowly poured into crushed ice(100 g) and the obtained mixture was stirred vigorously until the ice melted. It was then extracted with ethyl acetate (6 × 150 ml), dried over anhydrous sodium sulphate and evaporated to dryness giving dark purple solid. The yield was quantitative and this compound was used without further purification.
90% With hydrogenchloride; acetic acid; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; EXAMPLE 6 In a 50 cc glass sealed tube, 3.6 g of 2,3,6,7,10,11-hexamethoxytriphenylene, 20 ml of 35percent hydrochloric acid and 20 ml of acetic acid were placed. In an oven-type microwave irradiator where power and temperature are controllable, the mixture was continuously irradiated with microwaves having a frequency of 2.45 GHz and a power of 800 W, and then subjected to the reaction at 140° C. and 0.51 MPa for 2 hours. The reaction mixture was analyzed using liquid chromatography, showing a yield of the objective compound (2,3,6,7,10,11-hexahydroxytriphenylene) of 90.8percent and a residual ratio of the starting material (2,3,6,7,10,11-hexamethoxytriphenylene) of 0.0percent. Pouring this mixture into 100 ml of ice water produces the objective 2,3,6,7,10,11-hexahydroxytriphenylene in the form of crystal (purity:99percent, yield:90percent). 1H-NMR(DMSO-d6) delta ppm: 7.605(brs, 6H), 9.292(brs, 6H) 13C-NMR(DMSO-d6) delta ppm: 139.86, 153.96, 177.46
76% With boron tribromide; In dichloromethane; at -70 - 25℃; for 10h;Inert atmosphere; 2,3,6,7,10,11-Hexamethoxytriphenylene (5.0 g, 12.2 mmol) was dissolved in 80 mL of dichloromethane under nitrogen and the reaction mixture was cooled to -70 °C. A solution of BBr3 (1M, CH2Cl2, 100 mL) was added dropwise to the above solution within a period of half an hour. The solution was then heated to 25 °C and stirring continued for a further 10 hours. The reaction mixture was slowly poured into crushed ice with stirring for a few moments. It was then diluted with diethyl ether and washed with water and brine. The organic layer was separated and dried over sodium sulfate,and the solvent was evaporated under reduced pressure to afforded 3.0 g of hexahydroxytriphenylene 8 as a grey solid in 76percent yield, m.p. >302°C. 13C NMR (DMSO-d6, 100MHz) deltaC: 107.8, 121.9, 145.2. 1H NMR (DMSO-d6, 400MHz) deltaH: 7.60 (s, 6H), 9.28 (s, 6H). Anal. Calcd. forC18H12O6 (324.28): C, 66.67; H, 3.73. Found: C, 66.66; H,3.70.
With water; hydrogen iodide; In acetic acid; for 2h;Reflux; Subsequently, to the obtained 2,3,6,7,10,11-hexamethoxytriphenylene (28.2 g, 0.069 moles), 57percent hydroiodic acid (235.3 g, 1.05 moles) and acetic acid (145 mL) were added, and the solution was refluxed for 2 hours. After completion of the reaction, the solution was cooled down to room temperature, and the precipitated crystal was collected by filtration. The crystal collected by filtration was dried under reduced pressure to give gray type B crystal of 2,3,6,7,10,11-hexahydroxytriphenylene monohydrate (20.2 g, yield: 85.5percent) (the method of JP-A-8-119894).

 

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