Bicyclo[2.2.1]hept-5-ene-2-methanol, 5,6-dimethyl-1-(1-methylethenyl)-
| Common Name: |
Bicyclo[2.2.1]hept-5-ene-2-methanol, 5,6-dimethyl-1-(1-methylethenyl)- |
| IUPAC Name: |
(5,6-dimethyl-1-prop-1-en-2-yl-2-bicyclo[2.2.1]hept-5-enyl)methanol |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC1=C(C2(CC1CC2CO)C(=C)C)C |
| Inchi: |
1S/C13H20O/c1-8(2)13-6-11(5-12(13)7-14)9(3)10(13)4/h11-12,14H,1,5-7H2,2-4H3 |
| Inchi Key: |
MLDAJXVVSUEALX-UHFFFAOYSA-N |
| Cas No: |
110458-85-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.30 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
60.33 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
120.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.69 |
| LogP |
2.917 |
| iLOGP |
2.71 |
| XLOGP3 |
2.48 |
| WLOGP |
2.92 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.46 |
| ESOL Solubility (mg/ml) |
0.663 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.55 |
| Ali Solubility (mg/ml) |
0.54 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.76 |
| Silicos-IT Solubility (mg/ml) |
0.34 |
| 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) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.437 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.298 |
| 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 |
