(1S,7S)-5,9-Dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol
| Common Name: |
(1S,7S)-5,9-Dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol |
| IUPAC Name: |
(1S,7S)-5,9-dimethyltricyclo[5.2.1.02,6]dec-4-en-8-ol |
| Molecular Formula: |
C12H18O |
| SMILES: |
CC1C2CC(C1O)C3C2CC=C3C |
| Inchi: |
1S/C12H18O/c1-6-3-4-8-9-5-10(11(6)8)12(13)7(9)2/h3,7-13H,4-5H2,1-2H3/t7?,8?,9-,10+,11?,12?/m1/s1 |
| Inchi Key: |
JPUCFBUQBMPIGY-FHXMXALBSA-N |
| Cas No: |
94248-21-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.27 |
| Mass (g/mol) |
178.136 |
| Molar Refractivity |
54.14 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
2.216 |
| iLOGP |
2.62 |
| XLOGP3 |
1.94 |
| WLOGP |
2.22 |
| MLOGP |
2.88 |
| ESOL Log S |
-2.17 |
| ESOL Solubility (mg/ml) |
1.21 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.99 |
| Ali Solubility (mg/ml) |
1.83 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.21 |
| Silicos-IT Solubility (mg/ml) |
10.9 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.01 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.083 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.147 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
