(1s,2r,4r)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-hydroxybenzoate
| Common Name: |
(1s,2r,4r)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-hydroxybenzoate |
| IUPAC Name: |
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoate |
| Molecular Formula: |
C17H22O3 |
| SMILES: |
CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3O)C)C |
| Inchi: |
1S/C17H22O3/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14,18H,8-10H2,1-3H3/t11-,14-,17-/m1/s1 |
| Inchi Key: |
GAZVSNAEUUUDEK-JDSLSITLSA-N |
| Cas No: |
560-88-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
274.35 |
| Mass (g/mol) |
274.157 |
| Molar Refractivity |
78.26 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
46.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
22.00 to 24.00 |
| Boiling Point (°C@760.00mm Hg) |
349.00 to 350.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.59 |
| LogP |
3.764 |
| iLOGP |
2.79 |
| XLOGP3 |
6.15 |
| WLOGP |
3.76 |
| MLOGP |
3.41 |
| ESOL Log S |
-5.44 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.91 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.13 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.61 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.989 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.708 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| 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 |
