(1R)-Endo-(+)-Fenchyl alcohol
| Common Name: |
(1R)-Endo-(+)-Fenchyl alcohol |
| IUPAC Name: |
(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol |
| Molecular Formula: |
C8H9S |
| SMILES: |
CC1(C2CCC(C2)(C1O)C)C |
| Inchi: |
1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 |
| Inchi Key: |
IAIHUHQCLTYTSF-OYNCUSHFSA-N |
| Cas No: |
14575-74-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
137.22 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
42.01 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
1 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
39.00 to 43.00 |
| Boiling Point (°C@760.00mm Hg) |
201.00 to 202.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.069 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.25 |
| LogP |
2.194 |
| iLOGP |
2.18 |
| XLOGP3 |
2.80 |
| WLOGP |
2.21 |
| MLOGP |
3.21 |
| ESOL Log S |
-2.95 |
| ESOL Solubility (mg/ml) |
0.155 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.46 |
| Ali Solubility (mg/ml) |
0.48 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.25 |
| Silicos-IT Solubility (mg/ml) |
0.08 |
| 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) |
-5.15 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.532 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.022 |
| 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 |
