2,4-Diphenyl-4-methyl-1-pentene
| Common Name: |
2,4-Diphenyl-4-methyl-1-pentene |
| IUPAC Name: |
(2-methyl-4-phenylpent-4-en-2-yl)benzene |
| Molecular Formula: |
C18H20 |
| SMILES: |
CC(C)(CC(=C)C1=CC=CC=C1)C2=CC=CC=C2 |
| Inchi: |
1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3 |
| Inchi Key: |
ZOKCNEIWFQCSCM-UHFFFAOYSA-N |
| Cas No: |
6362-80-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.35 |
| Mass (g/mol) |
236.157 |
| Molar Refractivity |
80.13 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.22 |
| LogP |
5.068 |
| iLOGP |
3.05 |
| XLOGP3 |
6.05 |
| WLOGP |
5.07 |
| MLOGP |
6.23 |
| ESOL Log S |
-5.35 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.83 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-6.59 |
| 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) |
-3.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.049 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.021 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
1 |
| OCT2 inhibitor |
0 |
