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Hexyl hexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Hexyl hexanoate
IUPAC Name: hexyl hexanoate
Molecular Formula: C4H10S2
SMILES: CCCCCCOC(=O)CCCCC
Inchi: 1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
Inchi Key: NCDCLPBOMHPFCV-UHFFFAOYSA-N
Cas No: 6378-65-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 22873
Zinc: ZINC1684740
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.25
Mass (g/mol) 200.178
Molar Refractivity 36.52
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -55
Boiling Point (°C@760.00mm Hg) 245.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1) 6.8
Fraction Csp3 1.00
LogP 3.69
iLOGP 1.89
XLOGP3 1.53
WLOGP 1.71
MLOGP 1.82
ESOL Log S -1.36
ESOL Solubility (mg/ml) 5.29
ESOL Solubility (mol/l) 0.043
ESOL Class: esol_class Very soluble
Ali Log S -2.20
Ali Solubility (mg/ml) 0.77
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.64
Silicos-IT Solubility (mg/ml) 2.81
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.745
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.77
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