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cis-3-Hexenyl lactate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-3-Hexenyl lactate
IUPAC Name: [(Z)-hex-3-enyl] 2-hydroxypropanoate
Molecular Formula: C9H16O3
SMILES: CCC=CCCOC(=O)C(C)O
Inchi: 1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-
Inchi Key: NNLLMULULOBXBY-PLNGDYQASA-N
Cas No: 61931-81-5

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: 5364231
Zinc: ZINC14507030
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.22
Mass (g/mol) 172.11
Molar Refractivity 47.35
Net Charge
HBD 1
HBA 3
Rt Bonds 6
Rings
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 71.00 @ 0.70 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.267
iLOGP 2.29
XLOGP3 1.63
WLOGP 1.27
MLOGP 1.29
ESOL Log S -1.54
ESOL Solubility (mg/ml) 4.98
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 1.04
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.12
Silicos-IT Solubility (mg/ml) 13.2
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.06
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.449
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