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Acetanilide

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Acetanilide
IUPAC Name: N-phenylacetamide
Molecular Formula: C8H9NO
SMILES: CC(=O)NC1=CC=CC=C1
Inchi: 1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
Inchi Key: FZERHIULMFGESH-UHFFFAOYSA-N
Cas No: 103-84-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 904
Zinc: ZINC142824
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 135.16
Mass (g/mol) 135.068
Molar Refractivity 40.75
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 29.10
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 114.00 to 115.00
Boiling Point (°C@760.00mm Hg) 304.00 to 305.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.645
iLOGP 1.53
XLOGP3 1.16
WLOGP 1.45
MLOGP 1.53
ESOL Log S -1.72
ESOL Solubility (mg/ml) 2.57
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -1.37
Ali Solubility (mg/ml) 5.82
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.75
Silicos-IT Solubility (mg/ml) 0.24
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) -6.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.368
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.982
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