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Diisobutyl ketone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diisobutyl ketone
IUPAC Name: 2,6-dimethylheptan-4-one
Molecular Formula: C9H18O
SMILES: CC(C)CC(=O)CC(C)C
Inchi: 1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
Inchi Key: PTTPXKJBFFKCEK-UHFFFAOYSA-N
Cas No: 108-83-8

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: 7958
Zinc: ZINC1706746
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.24
Mass (g/mol) 142.136
Molar Refractivity 45.58
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -41.5
Boiling Point (°C@760.00mm Hg) 169.00  
Vapor Pressure (mmHg@25.00 °C) 1.65
Vapor Density (Air =1) 4.9
Fraction Csp3 0.89
LogP 2.648
iLOGP 2.55
XLOGP3 2.48
WLOGP 2.65
MLOGP 2.39
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.36
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.48
Ali Solubility (mg/ml) 0.47
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.26
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) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.473
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.115
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