3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Common Name: |
3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one |
IUPAC Name: |
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one |
Molecular Formula: |
C8H12O2 |
SMILES: |
CCC1=C(C(=O)CC1C)O |
Inchi: |
1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3 |
Inchi Key: |
RSVAFMGHIDKYKB-UHFFFAOYSA-N |
Cas No: |
42348-12-9 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
2 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
1 |
Name |
Value |
Molecular Weight (g/mol) |
140.18 |
Mass (g/mol) |
140.084 |
Molar Refractivity |
39.75 |
Net Charge |
|
HBD |
1 |
HBA |
2 |
Rt Bonds |
1 |
Rings |
1 |
TPSA |
37.30 |
Hetero Atoms |
2 |
Heavy Atoms |
10 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
260.00 to 261.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.002 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.62 |
LogP |
1.817 |
iLOGP |
1.73 |
XLOGP3 |
1.18 |
WLOGP |
1.82 |
MLOGP |
0.65 |
ESOL Log S |
-1.39 |
ESOL Solubility (mg/ml) |
5.76 |
ESOL Solubility (mol/l) |
0.041 |
ESOL Class: esol_class |
Very soluble |
Ali Log S |
-1.56 |
Ali Solubility (mg/ml) |
3.87 |
Ali Solubility (mol/l) |
0.03 |
Ali Class |
Very soluble |
Silicos-IT LogSw |
-1.47 |
Silicos-IT Solubility (mg/ml) |
4.71 |
Silicos-IT Solubility (mol/l) |
0.03 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
1 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-6.32 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.372 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.826 |
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 |