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Allyl acetate

Odors

Receptor Interaction

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

General Information

Common Name: Allyl acetate
IUPAC Name: prop-2-enyl acetate
Molecular Formula: C5H8O2
SMILES: CC(=O)OCC=C
Inchi: 1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
Inchi Key: FWZUNOYOVVKUNF-UHFFFAOYSA-N
Cas No: 591-87-7

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11584
Zinc: ZINC1683665
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 26.96
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 6
Boiling Point (°C@760.00mm Hg) 103.00 to 105.00
Vapor Pressure (mmHg@25.00 °C) 27.2
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 0.736
iLOGP 1.81
XLOGP3 0.97
WLOGP 0.74
MLOGP 0.79
ESOL Log S -0.87
ESOL Solubility (mg/ml) 13.4
ESOL Solubility (mol/l) 0.134
ESOL Class: esol_class Very soluble
Ali Log S -1.11
Ali Solubility (mg/ml) 7.77
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -0.73
Silicos-IT Solubility (mg/ml) 18.7
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.137
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.928
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