2-Methyl-5-((1S,2S,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-en-1-ol
| Common Name: |
2-Methyl-5-((1S,2S,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-en-1-ol |
| IUPAC Name: |
(E)-2-methyl-5-[(1S,2S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Molecular Formula: |
C15H24 |
| SMILES: |
CC(=CCCC1(C2CCC(C2)C1=C)C)CO |
| Inchi: |
1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15-/m1/s1 |
| Inchi Key: |
OJYKYCDSGQGTRJ-INLOORNJSA-N |
| Cas No: |
11031-45-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
220.183 |
| Molar Refractivity |
70.68 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
0.00 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
302.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
3.698 |
| iLOGP |
3.58 |
| XLOGP3 |
5.41 |
| WLOGP |
4.89 |
| MLOGP |
4.53 |
| ESOL Log S |
-4.25 |
| ESOL Solubility (mg/ml) |
0.012 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.17 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.35 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| 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) |
-3.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.893 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.904 |
| 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 |
1 |
| 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 |
