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Benzoylacetone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzoylacetone
IUPAC Name: 1-phenylbutane-1,3-dione
Molecular Formula: C10H10O2
SMILES: CC(=O)CC(=O)C1=CC=CC=C1
Inchi: 1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Inchi Key: CVBUKMMMRLOKQR-UHFFFAOYSA-N
Cas No: 93-91-4

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: 7166
Zinc: ZINC100006468
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 162.068
Molar Refractivity 46.45
Net Charge -1
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 56.00 to 58.00
Boiling Point (°C@760.00mm Hg) 261.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.848
iLOGP 1.52
XLOGP3 1.57
WLOGP 1.85
MLOGP 1.39
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.6
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.90
Ali Solubility (mg/ml) 2.05
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.08
Silicos-IT Solubility (mg/ml) 0.14
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.807
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.989
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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