1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone
| Common Name: |
1-(2,4-Dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-1-propanone |
| IUPAC Name: |
1-(2,4-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-one |
| Molecular Formula: |
C13H22O |
| SMILES: |
CC1C=C(CCC1C(=O)C(C)(C)C)C |
| Inchi: |
1S/C13H22O/c1-9-6-7-11(10(2)8-9)12(14)13(3,4)5/h8,10-11H,6-7H2,1-5H3 |
| Inchi Key: |
ALXMEIMLYKTBHU-UHFFFAOYSA-N |
| Cas No: |
69929-17-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
194.31 |
| Mass (g/mol) |
194.167 |
| Molar Refractivity |
61.96 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
258.00 to 259.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.014 |
| Vapor Density (Air =1) |
6.7 |
| Fraction Csp3 |
0.77 |
| LogP |
3.594 |
| iLOGP |
2.83 |
| XLOGP3 |
3.07 |
| WLOGP |
3.59 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.85 |
| ESOL Solubility (mg/ml) |
0.276 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.10 |
| Ali Solubility (mg/ml) |
0.16 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.77 |
| Silicos-IT Solubility (mg/ml) |
0.33 |
| 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) |
-5.31 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.982 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.147 |
| 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 |
