2,4,4,6-Tetramethylcyclohexa-2,5-dien-1-one
| Common Name: |
2,4,4,6-Tetramethylcyclohexa-2,5-dien-1-one |
| IUPAC Name: |
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one |
| Molecular Formula: |
C8H16O3 |
| SMILES: |
CC1=CC(C=C(C1=O)C)(C)C |
| Inchi: |
1S/C10H14O/c1-7-5-10(3,4)6-8(2)9(7)11/h5-6H,1-4H3 |
| Inchi Key: |
SSAMRAUQJVYQQD-UHFFFAOYSA-N |
| Cas No: |
53950-85-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.21 |
| Mass (g/mol) |
150.104 |
| Molar Refractivity |
43.02 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
2.488 |
| iLOGP |
2.34 |
| XLOGP3 |
1.26 |
| WLOGP |
0.96 |
| MLOGP |
1.08 |
| ESOL Log S |
-1.30 |
| ESOL Solubility (mg/ml) |
8.08 |
| ESOL Solubility (mol/l) |
0.051 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.84 |
| Ali Solubility (mg/ml) |
2.34 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.05 |
| Silicos-IT Solubility (mg/ml) |
14.2 |
| Silicos-IT Solubility (mol/l) |
0.09 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.38 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.815 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.035 |
| 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 |
