2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one
| Common Name: |
2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one |
| IUPAC Name: |
2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Molecular Formula: |
C13H18O2 |
| SMILES: |
CC1=C(C(CCC1=O)(C)C)C=CC(=O)C |
| Inchi: |
1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ |
| Inchi Key: |
OBHGOXFSRVNKBS-AATRIKPKSA-N |
| Cas No: |
29790-29-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.28 |
| Mass (g/mol) |
206.131 |
| Molar Refractivity |
61.68 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
34.14 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
322.00 to 324.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000263 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.54 |
| LogP |
2.837 |
| iLOGP |
2.31 |
| XLOGP3 |
1.80 |
| WLOGP |
2.84 |
| MLOGP |
1.93 |
| ESOL Log S |
-2.12 |
| ESOL Solubility (mg/ml) |
1.56 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.14 |
| Ali Solubility (mg/ml) |
1.51 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.99 |
| Silicos-IT Solubility (mg/ml) |
0.21 |
| 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) |
-6.28 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.001 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.085 |
| 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 |
