3-Cyclohexene-1-methanol, 2,4-dimethyl-
| Common Name: |
3-Cyclohexene-1-methanol, 2,4-dimethyl- |
| IUPAC Name: |
(2,4-dimethylcyclohex-3-en-1-yl)methanol |
| Molecular Formula: |
C9H16O |
| SMILES: |
CC1C=C(CCC1CO)C |
| Inchi: |
1S/C9H16O/c1-7-3-4-9(6-10)8(2)5-7/h5,8-10H,3-4,6H2,1-2H3 |
| Inchi Key: |
XGRCZWYTJSFHET-UHFFFAOYSA-N |
| Cas No: |
67634-17-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.22 |
| Mass (g/mol) |
140.12 |
| Molar Refractivity |
43.95 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
195.00 to 196.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.103 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.78 |
| LogP |
1.971 |
| iLOGP |
2.22 |
| XLOGP3 |
1.55 |
| WLOGP |
1.97 |
| MLOGP |
2.00 |
| ESOL Log S |
-1.62 |
| ESOL Solubility (mg/ml) |
3.36 |
| ESOL Solubility (mol/l) |
0.024 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.58 |
| Ali Solubility (mg/ml) |
3.65 |
| Ali Solubility (mol/l) |
0.03 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.41 |
| Silicos-IT Solubility (mg/ml) |
5.41 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.05 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.422 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.436 |
| 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 |
