2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one
| Common Name: |
2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one |
| IUPAC Name: |
2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one |
| Molecular Formula: |
C9H18OS |
| SMILES: |
CC1C(C(=O)C(=C1C)O)C |
| Inchi: |
1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3 |
| Inchi Key: |
RMXYMRMUZJILGN-UHFFFAOYSA-N |
| Cas No: |
109682-87-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
174.30 |
| Mass (g/mol) |
140.084 |
| Molar Refractivity |
53.17 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
42.37 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
249.61 |
| Vapor Pressure (mmHg@25.00 °C) |
0.004 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
1.673 |
| iLOGP |
2.58 |
| XLOGP3 |
2.44 |
| WLOGP |
2.89 |
| MLOGP |
2.39 |
| ESOL Log S |
-2.00 |
| ESOL Solubility (mg/ml) |
1.76 |
| ESOL Solubility (mol/l) |
0.01 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.97 |
| Ali Solubility (mg/ml) |
0.19 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.14 |
| Silicos-IT Solubility (mg/ml) |
0.13 |
| 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) |
-5.63 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.704 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.694 |
| 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 |
