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Hexyl angelate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexyl angelate
IUPAC Name: hexyl (Z)-2-methylbut-2-enoate
Molecular Formula: C11H16O
SMILES: CCCCCCOC(=O)C(=CC)C
Inchi: 1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5-
Inchi Key: JTCIUOKKVACNCK-YHYXMXQVSA-N
Cas No: 65652-33-7

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 22297788
Zinc: ZINC20231721
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.24
Mass (g/mol) 184.146
Molar Refractivity 51.72
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 9.23
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 234.78
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 3.076
iLOGP 2.63
XLOGP3 2.83
WLOGP 2.51
MLOGP 2.78
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.294
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.68
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.76
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.952
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.164
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