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4-Heptanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Heptanone
IUPAC Name: heptan-4-one
Molecular Formula: C8H14O4
SMILES: CCCC(=O)CCC
Inchi: 1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
Inchi Key: HCFAJYNVAYBARA-UHFFFAOYSA-N
Cas No: 123-19-3

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 31246
Zinc: ZINC1648177 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.19
Mass (g/mol) 114.104
Molar Refractivity 43.14
Net Charge
HBD
HBA 4
Rt Bonds 7
Rings
TPSA 52.60
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) -33
Boiling Point (°C@760.00mm Hg) 144.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 5.197
Vapor Density (Air =1) 3.93
Fraction Csp3 0.75
LogP 2.156
iLOGP 2.09
XLOGP3 1.20
WLOGP 0.89
MLOGP 0.93
ESOL Log S -1.21
ESOL Solubility (mg/ml) 10.6
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -1.90
Ali Solubility (mg/ml) 2.19
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 3.92
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) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.221
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.416
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