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(Z)-3-Hexenyl Angelate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (Z)-3-Hexenyl Angelate
IUPAC Name: [(Z)-hex-3-enyl] (Z)-2-methylbut-2-enoate
Molecular Formula: C17H26O
SMILES: CCC=CCCOC(=O)C(=CC)C
Inchi: 1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5-
Inchi Key: JNWQKXUWZWKUAY-BHHIIOOYSA-N
Cas No: 84060-80-0

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 16220109
Zinc: ZINC25720442
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.39
Mass (g/mol) 182.131
Molar Refractivity 76.70
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 243.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.0306
Vapor Density (Air =1)
Fraction Csp3 0.82
LogP 2.852
iLOGP 3.13
XLOGP3 4.02
WLOGP 4.37
MLOGP 4.05
ESOL Log S -3.83
ESOL Solubility (mg/ml) 0.036
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.08
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.968
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.754
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