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Allyl isovalerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl isovalerate
IUPAC Name: prop-2-enyl 3-methylbutanoate
Molecular Formula: C8H14O2
SMILES: CC(C)CC(=O)OCC=C
Inchi: 1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
Inchi Key: HOMAGVUCNZNWBC-UHFFFAOYSA-N
Cas No: 2835-39-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 17816
Zinc: ZINC1561524
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 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 161
Vapor Pressure (mmHg@25.00 °C) 1.949
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 1.762
iLOGP 2.54
XLOGP3 2.02
WLOGP 1.76
MLOGP 1.85
ESOL Log S -1.66
ESOL Solubility (mg/ml) 3.08
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -2.20
Ali Solubility (mg/ml) 0.9
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.62
Silicos-IT Solubility (mg/ml) 3.4
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.675
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.185
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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