2,3b-Methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol, octahydro-7,7,8,8-tetramethyl-
| Common Name: |
2,3b-Methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol, octahydro-7,7,8,8-tetramethyl- |
| IUPAC Name: |
(5,5,11,11-tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl)methanol |
| Molecular Formula: |
C16H26O |
| SMILES: |
CC1(CCC(C23C14C2CC(C4)C3(C)C)CO)C |
| Inchi: |
1S/C16H26O/c1-13(2)6-5-10(9-17)16-12-7-11(14(16,3)4)8-15(12,13)16/h10-12,17H,5-9H2,1-4H3 |
| Inchi Key: |
SJFICIAGRWSYBO-UHFFFAOYSA-N |
| Cas No: |
59056-64-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
234.38 |
| Mass (g/mol) |
234.198 |
| Molar Refractivity |
70.69 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
5 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
267.95 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.467 |
| iLOGP |
2.99 |
| XLOGP3 |
4.00 |
| WLOGP |
3.47 |
| MLOGP |
4.06 |
| ESOL Log S |
-3.75 |
| ESOL Solubility (mg/ml) |
0.042 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.13 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.57 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| 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) |
-4.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.666 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.742 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| 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 |
1 |
| OCT2 inhibitor |
0 |
