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Allyl valerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl valerate
IUPAC Name: prop-2-enyl pentanoate
Molecular Formula: C8H14O2
SMILES: CCCCC(=O)OCC=C
Inchi: 1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
Inchi Key: PWYXVVREDGESBB-UHFFFAOYSA-N
Cas No: 6321-45-5

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 80606
Zinc: ZINC1665012
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 164.00 to 165.00
Vapor Pressure (mmHg@25.00 °C) 1.445
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 1.906
iLOGP 2.53
XLOGP3 2.13
WLOGP 1.91
MLOGP 1.85
ESOL Log S -1.67
ESOL Solubility (mg/ml) 3.06
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -2.31
Ali Solubility (mg/ml) 0.69
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.00
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.598
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.141
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