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Methyl isobutyl ketone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl isobutyl ketone
IUPAC Name: 4-methylpentan-2-one
Molecular Formula: C6H12O
SMILES: CC(C)CC(=O)C
Inchi: 1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
Inchi Key: NTIZESTWPVYFNL-UHFFFAOYSA-N
Cas No: 108-10-1

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7909
Zinc: ZINC1482107
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 100.089
Molar Refractivity 31.16
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -84
Boiling Point (°C@760.00mm Hg) 116.50  
Vapor Pressure (mmHg@25.00 °C) 19.9
Vapor Density (Air =1) 3.5
Fraction Csp3 0.83
LogP 1.621
iLOGP 1.82
XLOGP3 1.31
WLOGP 1.62
MLOGP 1.39
ESOL Log S -1.15
ESOL Solubility (mg/ml) 7.02
ESOL Solubility (mol/l) 0.07
ESOL Class: esol_class Very soluble
Ali Log S -1.27
Ali Solubility (mg/ml) 5.39
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.36
Silicos-IT Solubility (mg/ml) 4.32
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.418
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.593
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