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Hexyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexyl butyrate
IUPAC Name: hexyl butanoate
Molecular Formula: C10H20O2
SMILES: CCCCCCOC(=O)CCC
Inchi: 1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
Inchi Key: XAPCMTMQBXLDBB-UHFFFAOYSA-N
Cas No: 2639-63-6

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: 17525
Zinc: ZINC2035981
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 172.146
Molar Refractivity 51.47
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) -78
Boiling Point (°C@760.00mm Hg) 204.00 to 206.00
Vapor Pressure (mmHg@25.00 °C) 0.233
Vapor Density (Air =1) 5.9
Fraction Csp3 0.90
LogP 2.91
iLOGP 3.01
XLOGP3 3.25
WLOGP 2.91
MLOGP 2.58
ESOL Log S -2.43
ESOL Solubility (mg/ml) 0.644
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.48
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.12
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) -5.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.668
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.672
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