2-(2-(4-Methyl-3-cyclohexen-1-yl)propyl)cyclopentanone
| Common Name: |
2-(2-(4-Methyl-3-cyclohexen-1-yl)propyl)cyclopentanone |
| IUPAC Name: |
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one |
| Molecular Formula: |
C15H24O |
| SMILES: |
CC1=CCC(CC1)C(C)CC2CCCC2=O |
| Inchi: |
1S/C15H24O/c1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h6,12-14H,3-5,7-10H2,1-2H3 |
| Inchi Key: |
KNHGOYVXAHUDHP-UHFFFAOYSA-N |
| Cas No: |
95962-14-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.35 |
| Mass (g/mol) |
220.183 |
| Molar Refractivity |
69.72 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
287.00 to 288.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000367 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
4.128 |
| iLOGP |
3.09 |
| XLOGP3 |
3.45 |
| WLOGP |
4.13 |
| MLOGP |
3.56 |
| ESOL Log S |
-3.18 |
| ESOL Solubility (mg/ml) |
0.145 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.49 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.35 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-5.19 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.935 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.69 |
| 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 |
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 |
