3-Methyl-2-cyclopenten-1-one
| Common Name: |
3-Methyl-2-cyclopenten-1-one |
| IUPAC Name: |
3-methylcyclopent-2-en-1-one |
| Molecular Formula: |
C6H8O |
| SMILES: |
CC1=CC(=O)CC1 |
| Inchi: |
1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 |
| Inchi Key: |
CHCCBPDEADMNCI-UHFFFAOYSA-N |
| Cas No: |
2758-18-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
96.13 |
| Mass (g/mol) |
96.058 |
| Molar Refractivity |
28.57 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
3.00 to 5.00 |
| Boiling Point (°C@760.00mm Hg) |
157.00 to 158.00 |
| Vapor Pressure (mmHg@25.00 °C) |
2.741 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.296 |
| iLOGP |
1.54 |
| XLOGP3 |
0.45 |
| WLOGP |
1.30 |
| MLOGP |
0.89 |
| ESOL Log S |
-0.72 |
| ESOL Solubility (mg/ml) |
18.3 |
| ESOL Solubility (mol/l) |
0.191 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.38 |
| Ali Solubility (mg/ml) |
40.4 |
| Ali Solubility (mol/l) |
0.42 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.21 |
| Silicos-IT Solubility (mg/ml) |
5.94 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.57 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.437 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.829 |
| 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 |
