Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)-
| Common Name: |
Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1S,3S,4R,5R)- |
| IUPAC Name: |
(1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| Molecular Formula: |
C15H24 |
| SMILES: |
CC1C2CC2(CC1O)C(C)C |
| Inchi: |
1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1 |
| Inchi Key: |
DZVXRFMREAADPP-IMSYWVGJSA-N |
| Cas No: |
21653-20-3 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
69.04 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
28.00 to 29.00 |
| Boiling Point (°C@760.00mm Hg) |
99.00 to 100.00 @ 12.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.047 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
2.049 |
| iLOGP |
3.38 |
| XLOGP3 |
4.08 |
| WLOGP |
4.58 |
| MLOGP |
4.63 |
| ESOL Log S |
-3.61 |
| ESOL Solubility (mg/ml) |
0.05 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.79 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.07 |
| Silicos-IT Solubility (mg/ml) |
0.17 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.071 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.517 |
| 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 |
