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Heptan-3-yl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Heptan-3-yl acetate
IUPAC Name: heptan-3-yl acetate
Molecular Formula: C9H18O2
SMILES: CCCCC(CC)OC(=O)C
Inchi: 1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
Inchi Key: QICIMADZMWGDTQ-UHFFFAOYSA-N
Cas No: 5921-83-5

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: 537615
Zinc: ZINC95618214
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 6
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 185.00 
Vapor Pressure (mmHg@25.00 °C) 1.09
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 2.518
iLOGP 2.80
XLOGP3 2.87
WLOGP 2.52
MLOGP 2.28
ESOL Log S -2.23
ESOL Solubility (mg/ml) 0.925
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.08
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.39
Silicos-IT Solubility (mg/ml) 0.65
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) -5.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.732
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.67
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