Ethanol, 2-(((1R,2R,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl)oxy)-, rel-
| Common Name: |
Ethanol, 2-(((1R,2R,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl)oxy)-, rel- |
| IUPAC Name: |
2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanol |
| Molecular Formula: |
C12H22O2 |
| SMILES: |
CC1(C2CCC1(C(C2)OCCO)C)C |
| Inchi: |
1S/C12H22O2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10-,12+/m0/s1 |
| Inchi Key: |
IWWCSDGEIDYEJV-JBLDHEPKSA-N |
| Cas No: |
7070-15-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.30 |
| Mass (g/mol) |
198.162 |
| Molar Refractivity |
57.30 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
29.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
252.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.01 |
| Vapor Density (Air =1) |
6.8 |
| Fraction Csp3 |
1.00 |
| LogP |
2.21 |
| iLOGP |
2.78 |
| XLOGP3 |
2.57 |
| WLOGP |
2.21 |
| MLOGP |
2.09 |
| ESOL Log S |
-2.49 |
| ESOL Solubility (mg/ml) |
0.641 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.84 |
| Ali Solubility (mg/ml) |
0.29 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.48 |
| Silicos-IT Solubility (mg/ml) |
0.66 |
| 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) |
-5.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.942 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.816 |
| 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 |
