2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
| Common Name: |
2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one |
| IUPAC Name: |
2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| Molecular Formula: |
C9H14O2 |
| SMILES: |
CC1=C(C(=O)CC(C1)(C)C)O |
| Inchi: |
1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 |
| Inchi Key: |
DWGZTTFGUFHAJX-UHFFFAOYSA-N |
| Cas No: |
4883-60-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.21 |
| Mass (g/mol) |
154.099 |
| Molar Refractivity |
44.30 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
83.00 to 90.00 |
| Boiling Point (°C@760.00mm Hg) |
90.00 to 110.00 @ 15.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.208 |
| iLOGP |
2.02 |
| XLOGP3 |
1.50 |
| WLOGP |
2.21 |
| MLOGP |
0.97 |
| ESOL Log S |
-1.74 |
| ESOL Solubility (mg/ml) |
2.8 |
| ESOL Solubility (mol/l) |
0.018 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.89 |
| Ali Solubility (mg/ml) |
1.98 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.97 |
| Silicos-IT Solubility (mg/ml) |
1.67 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.591 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.62 |
| 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 |
