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Isoamyl decanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isoamyl decanoate
IUPAC Name: 3-methylbutyl decanoate
Molecular Formula: C15H30O2
SMILES: CCCCCCCCCC(=O)OCCC(C)C
Inchi: 1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
Inchi Key: XDOGFYDZGUDBQY-UHFFFAOYSA-N
Cas No: 2306-91-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 75320
Zinc: ZINC1841324
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 242.40
Mass (g/mol) 242.225
Molar Refractivity 75.50
Net Charge
HBD
HBA 2
Rt Bonds 12
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 286.00 to 287.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1) 8.3
Fraction Csp3 0.93
LogP 4.716
iLOGP 3.93
XLOGP3 5.82
WLOGP 4.72
MLOGP 3.94
ESOL Log S -4.22
ESOL Solubility (mg/ml) 0.015
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.14
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.83
Silicos-IT Solubility (mg/ml) 0
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) -3.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.04
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.751
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0