7,12-Dimethylbenz[a]anthracene
| Common Name: |
7,12-Dimethylbenz[a]anthracene |
| IUPAC Name: |
7,12-dimethylbenzo[a]anthracene |
| Molecular Formula: |
C20H16 |
| SMILES: |
CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C |
| Inchi: |
1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 |
| Inchi Key: |
ARSRBNBHOADGJU-UHFFFAOYSA-N |
| Cas No: |
57-97-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.34 |
| Mass (g/mol) |
256.125 |
| Molar Refractivity |
88.89 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
4 |
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
18 |
| Melting Point (°C) |
122.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.10 |
| LogP |
5.763 |
| iLOGP |
3.04 |
| XLOGP3 |
5.80 |
| WLOGP |
5.76 |
| MLOGP |
6.43 |
| ESOL Log S |
-5.75 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.57 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-8.20 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.75 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.159 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.431 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
