(1S,3Z,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
| Common Name: |
(1S,3Z,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol |
| IUPAC Name: |
(1S,3Z,4S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol |
| Molecular Formula: |
C28H46O |
| SMILES: |
C[C@H]1CC[C@@H](C/C1=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/C(C)C(C)C)C)O |
| Inchi: |
1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20?,21-,22+,25-,26+,27-,28+/m0/s1 |
| Inchi Key: |
ILYCWAKSDCYMBB-PHWRSAMZSA-N |
| Cas No: |
67-96-9 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
398.66 |
| Mass (g/mol) |
398.355 |
| Molar Refractivity |
129.85 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
|
| Heavy Atoms |
29 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
131 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
|
| iLOGP |
5.19 |
| XLOGP3 |
7.71 |
| WLOGP |
7.72 |
| MLOGP |
6.33 |
| ESOL Log S |
-6.84 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-7.98 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.08 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.194 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.152 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| 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 |
