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Benzyl acetoacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzyl acetoacetate
IUPAC Name: benzyl 3-oxobutanoate
Molecular Formula: C11H12O3
SMILES: CC(=O)CC(=O)OCC1=CC=CC=C1
Inchi: 1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Inchi Key: WOFAGNLBCJWEOE-UHFFFAOYSA-N
Cas No: 5396-89-4

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 142266
Zinc: ZINC1673347 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.21
Mass (g/mol) 192.079
Molar Refractivity 52.12
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 162.00 to 164.00 @ 16.00 mm Hg
Boiling Point (°C@760.00mm Hg) 249.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 1.709
iLOGP 2.07
XLOGP3 1.85
WLOGP 1.56
MLOGP 1.61
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1.26
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.8
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.23
Silicos-IT Solubility (mg/ml) 0.11
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) -6.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.737
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.393
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