Cyclopropanemethanol, 1-methyl-2-((1,2,2-trimethylbicyclo(3.1.0)hex-3-yl)methyl)-
| Common Name: |
Cyclopropanemethanol, 1-methyl-2-((1,2,2-trimethylbicyclo(3.1.0)hex-3-yl)methyl)- |
| IUPAC Name: |
[1-methyl-2-[(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)methyl]cyclopropyl]methanol |
| Molecular Formula: |
C8H16OS |
| SMILES: |
CC1(C(CC2C1(C2)C)CC3CC3(C)CO)C |
| Inchi: |
1S/C15H26O/c1-13(2)10(6-12-8-15(12,13)4)5-11-7-14(11,3)9-16/h10-12,16H,5-9H2,1-4H3 |
| Inchi Key: |
OAKFACUIGQLOCA-UHFFFAOYSA-N |
| Cas No: |
198404-98-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.28 |
| Mass (g/mol) |
222.198 |
| Molar Refractivity |
48.36 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
3 |
| TPSA |
42.37 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
270.42 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
3.467 |
| iLOGP |
2.24 |
| XLOGP3 |
2.38 |
| WLOGP |
2.50 |
| MLOGP |
2.07 |
| ESOL Log S |
-2.00 |
| ESOL Solubility (mg/ml) |
1.59 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.91 |
| Ali Solubility (mg/ml) |
0.2 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.35 |
| Silicos-IT Solubility (mg/ml) |
0.71 |
| 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) |
-5.59 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.692 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.855 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
