3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-
| Common Name: |
3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- |
| IUPAC Name: |
4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol |
| Molecular Formula: |
C11H16O2 |
| SMILES: |
CC1=CCC(CC1)(C(C)CCC=C(C)C)O |
| Inchi: |
1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3 |
| Inchi Key: |
WTVHAMTYZJGJLJ-UHFFFAOYSA-N |
| Cas No: |
15352-77-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.24 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
51.35 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
305.00 to 307.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
4.23 |
| iLOGP |
2.29 |
| XLOGP3 |
2.16 |
| WLOGP |
2.44 |
| MLOGP |
2.37 |
| ESOL Log S |
-2.32 |
| ESOL Solubility (mg/ml) |
0.866 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.34 |
| Ali Solubility (mg/ml) |
0.82 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.62 |
| Silicos-IT Solubility (mg/ml) |
0.44 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.749 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.011 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
