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Heptyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Heptyl acetate
IUPAC Name: heptyl acetate
Molecular Formula: C9H18O2
SMILES: CCCCCCCOC(=O)C
Inchi: 1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
Inchi Key: ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Cas No: 112-06-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8159
Zinc: ZINC1672876
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.24
Mass (g/mol) 158.131
Molar Refractivity 46.66
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -50
Boiling Point (°C@760.00mm Hg) 192.00 to 193.00  
Vapor Pressure (mmHg@25.00 °C) 0.51
Vapor Density (Air =1) 5.5
Fraction Csp3 0.89
LogP 2.52
iLOGP 2.87
XLOGP3 2.93
WLOGP 2.52
MLOGP 2.28
ESOL Log S -2.20
ESOL Solubility (mg/ml) 0.987
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.14
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.76
Silicos-IT Solubility (mg/ml) 0.28
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) -5.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.591
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