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Phenacemide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenacemide
IUPAC Name: N-carbamoyl-2-phenylacetamide
Molecular Formula: C9H10N2O2
SMILES: C1=CC=C(C=C1)CC(=O)NC(=O)N
Inchi: 1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
Inchi Key: XPFRXWCVYUEORT-UHFFFAOYSA-N
Cas No: 63-98-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 4753
Zinc: ZINC1916
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.19
Mass (g/mol) 178.074
Molar Refractivity 47.32
Net Charge
HBD 2
HBA 2
Rt Bonds 4
Rings 1
TPSA 72.19
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 215
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 0.424
iLOGP 0.94
XLOGP3 0.87
WLOGP 0.42
MLOGP 0.98
ESOL Log S -1.57
ESOL Solubility (mg/ml) 4.79
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -1.97
Ali Solubility (mg/ml) 1.91
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.39
Silicos-IT Solubility (mg/ml) 0.73
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.558
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.681
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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