3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

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

Functional Group

Alcohols
Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 528698
Zinc: ZINC32166539
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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