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1-Methylheptyl acetate

Odors

Receptor Interaction

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

General Information

Common Name: 1-Methylheptyl acetate
IUPAC Name: octan-2-yl acetate
Molecular Formula: C10H20O2
SMILES: CCCCCCC(C)OC(=O)C
Inchi: 1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
Inchi Key: SJFUDWKNZGXSLV-UHFFFAOYSA-N
Cas No: 2051-50-5

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: 97987
Zinc: ZINC1692486
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 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 193
Vapor Pressure (mmHg@25.00 °C) 0.413
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.908
iLOGP 3.09
XLOGP3 3.42
WLOGP 2.91
MLOGP 2.58
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.432
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.65
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.27
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 0.625
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.564
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