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CID 53426765

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: CID 53426765
IUPAC Name: prop-1-en-2-yl 4-oxopentanoate
Molecular Formula: C8H12O3
SMILES: CC(=C)OC(=O)CCC(=O)C
Inchi: 1S/C8H12O3/c1-6(2)11-8(10)5-4-7(3)9/h1,4-5H2,2-3H3
Inchi Key: VAWZMDVSSRWBNC-UHFFFAOYSA-N
Cas No: 1070-35-5

Functional Group

Ethers
Ketones

Drug Likeness

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

Cross References

PubChem: 53426765
Zinc: ZINC200016558
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.18
Mass (g/mol) 156.079
Molar Refractivity 41.58
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 224.00 to 226.00
Vapor Pressure (mmHg@25.00 °C) 0.087
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.432
iLOGP 2.02
XLOGP3 0.57
WLOGP 1.43
MLOGP 0.87
ESOL Log S -0.84
ESOL Solubility (mg/ml) 22.7
ESOL Solubility (mol/l) 0.145
ESOL Class: esol_class Very soluble
Ali Log S -1.05
Ali Solubility (mg/ml) 13.8
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -1.53
Silicos-IT Solubility (mg/ml) 4.57
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) -6.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.205
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.251
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