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6-Methylheptan-2-one

Odors

Receptor Interaction

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

General Information

Common Name: 6-Methylheptan-2-one
IUPAC Name: 6-methylheptan-2-one
Molecular Formula: C8H16O
SMILES: CC(C)CCCC(=O)C
Inchi: 1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
Inchi Key: DPLGXGDPPMLJHN-UHFFFAOYSA-N
Cas No: 928-68-7

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 13572
Zinc: ZINC1671497
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 128.12
Molar Refractivity 40.77
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 167
Vapor Pressure (mmHg@25.00 °C) 1.737
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.402
iLOGP 2.29
XLOGP3 2.17
WLOGP 2.40
MLOGP 2.07
ESOL Log S -1.74
ESOL Solubility (mg/ml) 2.34
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -2.16
Ali Solubility (mg/ml) 0.88
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 0.78
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.67
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.101
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