1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
| Common Name: |
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)- |
| IUPAC Name: |
1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol |
| Molecular Formula: |
C10H18O2 |
| SMILES: |
CC(=C)C1CCC(C(C1)O)(C)O |
| Inchi: |
1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 |
| Inchi Key: |
WKZWTZTZWGWEGE-UHFFFAOYSA-N |
| Cas No: |
1946-00-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
170.25 |
| Mass (g/mol) |
170.131 |
| Molar Refractivity |
49.96 |
| Net Charge |
|
| HBD |
2 |
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
40.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
74 |
| Boiling Point (°C@760.00mm Hg) |
241.00 to 242.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
1.474 |
| iLOGP |
2.22 |
| XLOGP3 |
1.54 |
| WLOGP |
1.47 |
| MLOGP |
1.38 |
| ESOL Log S |
-1.80 |
| ESOL Solubility (mg/ml) |
2.7 |
| ESOL Solubility (mol/l) |
0.016 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.00 |
| Ali Solubility (mg/ml) |
1.71 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.14 |
| Silicos-IT Solubility (mg/ml) |
12.3 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.398 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.09 |
| 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 |
