1-(5,5-Dimethyl-1-cyclohexen-1-yl)-4-penten-1-one
| Common Name: |
1-(5,5-Dimethyl-1-cyclohexen-1-yl)-4-penten-1-one |
| IUPAC Name: |
1-(5,5-dimethylcyclohexen-1-yl)pent-4-en-1-one |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC1(CCC=C(C1)C(=O)CCC=C)C |
| Inchi: |
1S/C13H20O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,7H,1,5-6,8-10H2,2-3H3 |
| Inchi Key: |
OEVIJAZJVZDBQL-UHFFFAOYSA-N |
| Cas No: |
56973-85-4 |
| 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 |
61.48 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
268.00 to 269.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.008 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.658 |
| iLOGP |
2.95 |
| XLOGP3 |
3.55 |
| WLOGP |
3.66 |
| MLOGP |
2.94 |
| ESOL Log S |
-3.00 |
| ESOL Solubility (mg/ml) |
0.19 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.59 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.27 |
| 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) |
-4.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.086 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.11 |
| 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 |
