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Diphenamid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Diphenamid
IUPAC Name: N,N-dimethyl-2,2-diphenylacetamide
Molecular Formula: C16H17NO
SMILES: CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
Inchi: 1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3
Inchi Key: QAHFOPIILNICLA-UHFFFAOYSA-N
Cas No: 957-51-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 13728
Zinc: ZINC155224
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 239.31
Mass (g/mol) 239.131
Molar Refractivity 73.41
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 2
TPSA 20.31
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 12
Melting Point (°C) 135
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.19
LogP 2.907
iLOGP 2.69
XLOGP3 3.02
WLOGP 2.91
MLOGP 3.24
ESOL Log S -3.46
ESOL Solubility (mg/ml) 0.084
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.03
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.942
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.418
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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