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Phenytoin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenytoin
IUPAC Name: 5,5-diphenylimidazolidine-2,4-dione
Molecular Formula: C15H12N2O2
SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
Inchi: 1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
Inchi Key: CXOFVDLJLONNDW-UHFFFAOYSA-N
Cas No: 57-41-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 1775
Zinc: ZINC2510358 
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.27
Mass (g/mol) 252.09
Molar Refractivity 77.50
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 3
TPSA 58.20
Hetero Atoms 4
Heavy Atoms 19
Aromatic Heavy Atoms 12
Melting Point (°C) 295
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.07
LogP 1.77
iLOGP 1.68
XLOGP3 2.47
WLOGP 0.90
MLOGP 2.01
ESOL Log S -3.30
ESOL Solubility (mg/ml) 0.128
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.34
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.62
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) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.931
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.519
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
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