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5-Methyl-5-hexen-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5-Methyl-5-hexen-2-one
IUPAC Name: 5-methylhex-5-en-2-one
Molecular Formula: C7H12O
SMILES: CC(=C)CCC(=O)C
Inchi: 1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
Inchi Key: VBCIOOKAKHGVMI-UHFFFAOYSA-N
Cas No: 3240-09--3

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 228604
Zinc: ZINC1583750
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.17
Mass (g/mol) 112.089
Molar Refractivity 35.49
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 148.00 to 149.00
Vapor Pressure (mmHg@25.00 °C) 4.453
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.932
iLOGP 1.96
XLOGP3 1.61
WLOGP 1.93
MLOGP 1.63
ESOL Log S -1.35
ESOL Solubility (mg/ml) 4.99
ESOL Solubility (mol/l) 0.045
ESOL Class: esol_class Very soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 2.95
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.80
Silicos-IT Solubility (mg/ml) 1.78
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) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.064
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.267
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