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Prenyl caproate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Prenyl caproate
IUPAC Name: 3-methylbut-2-enyl hexanoate
Molecular Formula: C11H20O2
SMILES: CCCCCC(=O)OCC=C(C)C
Inchi: 1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3
Inchi Key: MUVXQQVJNUBWPF-UHFFFAOYSA-N
Cas No: 76649-22-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 173534
Zinc: ZINC2384588
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 184.146
Molar Refractivity 55.80
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 219.00 to 221.00 @ 25.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.049
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.076
iLOGP 3.26
XLOGP3 3.53
WLOGP 3.08
MLOGP 2.76
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.332
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.77
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.85
Silicos-IT Solubility (mg/ml) 0.26
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) -4.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.828
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.925
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