4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one
| Common Name: |
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| IUPAC Name: |
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Molecular Formula: |
C21H42O4 |
| SMILES: |
CC1=CCCC(C1C=CC(=O)C)(C)C |
| Inchi: |
1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3 |
| Inchi Key: |
UZFLPKAIBPNNCA-UHFFFAOYSA-N |
| Cas No: |
6901-97-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
358.56 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
106.67 |
| Net Charge |
|
| HBD |
2 |
| HBA |
4 |
| Rt Bonds |
20 |
| Rings |
1 |
| TPSA |
66.76 |
| Hetero Atoms |
1 |
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
257.00 to 258.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.014 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.95 |
| LogP |
3.514 |
| iLOGP |
4.59 |
| XLOGP3 |
7.41 |
| WLOGP |
5.14 |
| MLOGP |
3.63 |
| ESOL Log S |
-5.41 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-8.64 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.10 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.23 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.165 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.429 |
| 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 |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
