(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 |