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Felbamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Felbamate
IUPAC Name: (3-carbamoyloxy-2-phenylpropyl) carbamate
Molecular Formula: C11H14N2O4
SMILES: C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
Inchi: 1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
Inchi Key: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Cas No: 25451-15-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 3331
Zinc: ZINC1530803
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 238.24
Mass (g/mol) 238.095
Molar Refractivity 59.40
Net Charge
HBD 2
HBA 4
Rt Bonds 7
Rings 1
TPSA 104.64
Hetero Atoms 6
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 151.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 0.961
iLOGP 1.71
XLOGP3 0.61
WLOGP 0.96
MLOGP 0.74
ESOL Log S -1.50
ESOL Solubility (mg/ml) 7.52
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.99
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.92
Silicos-IT Solubility (mg/ml) 2.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.309
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.832
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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