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Phenmedipham

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: Phenmedipham
IUPAC Name: [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate
Molecular Formula: C16H16N2O4
SMILES: CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC
Inchi: 1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
Inchi Key: IDOWTHOLJBTAFI-UHFFFAOYSA-N
Cas No: 13684-63-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 24744
Zinc: ZINC390960
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 300.31
Mass (g/mol) 300.111
Molar Refractivity 83.10
Net Charge
HBD 2
HBA 4
Rt Bonds 7
Rings 2
TPSA 76.66
Hetero Atoms 6
Heavy Atoms 22
Aromatic Heavy Atoms 12
Melting Point (°C) 143
Boiling Point (°C@760.00mm Hg) 391.9
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.784
iLOGP 2.86
XLOGP3 3.59
WLOGP 3.40
MLOGP 2.63
ESOL Log S -3.91
ESOL Solubility (mg/ml) 0.037
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.89
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.16
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) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.842
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.727
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0