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Acetoacetanilide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acetoacetanilide
IUPAC Name: 3-oxo-N-phenylbutanamide
Molecular Formula: C10H11NO2
SMILES: CC(=O)CC(=O)NC1=CC=CC=C1
Inchi: 1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
Inchi Key: DYRDKSSFIWVSNM-UHFFFAOYSA-N
Cas No: 102-01-2

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: 7592
Zinc: ZINC3594588
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 177.20
Mass (g/mol) 177.079
Molar Refractivity 50.57
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 1
TPSA 46.17
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 83.00 to 88.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 5.2
Vapor Density (Air =1) 6.1
Fraction Csp3 0.20
LogP 1.604
iLOGP 1.23
XLOGP3 1.54
WLOGP 1.41
MLOGP 1.18
ESOL Log S -1.99
ESOL Solubility (mg/ml) 1.83
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Very soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.14
Silicos-IT Solubility (mg/ml) 0.13
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) -6.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.64
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.913
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