1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)-
| Common Name: |
1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- |
| IUPAC Name: |
(E)-2-methyl-1-(2,2,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one |
| Molecular Formula: |
C15H24O |
| SMILES: |
CCC(=O)C(=CC1C(CC=CC1(C)C)C)C |
| Inchi: |
1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h7,9-11,13H,6,8H2,1-5H3/b12-10+ |
| Inchi Key: |
VWXJSOKBCDRKAL-ZRDIBKRKSA-N |
| Cas No: |
68555-94-2 |
| 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 |
71.10 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
244.00 to 245.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.67 |
| LogP |
4.438 |
| iLOGP |
3.09 |
| XLOGP3 |
4.12 |
| WLOGP |
4.15 |
| MLOGP |
3.46 |
| ESOL Log S |
-3.60 |
| ESOL Solubility (mg/ml) |
0.055 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.18 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.99 |
| Silicos-IT Solubility (mg/ml) |
0.22 |
| 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) |
-4.72 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.875 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.791 |
| 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 |
