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Chlorphenesin carbamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chlorphenesin carbamate
IUPAC Name: [3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate
Molecular Formula: C10H12ClNO4
SMILES: C1=CC(=CC=C1OCC(COC(=O)N)O)Cl
Inchi: 1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)
Inchi Key: SKPLBLUECSEIFO-UHFFFAOYSA-N
Cas No: 886-74-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 2724
Zinc: ZINC136
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 245.66
Mass (g/mol) 245.045
Molar Refractivity 57.91
Net Charge
HBD 2
HBA 4
Rt Bonds 6
Rings 1
TPSA 81.78
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 90
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.175
iLOGP 1.99
XLOGP3 1.36
WLOGP 1.17
MLOGP 0.96
ESOL Log S -2.10
ESOL Solubility (mg/ml) 1.95
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.68
Ali Solubility (mg/ml) 0.51
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.37
Silicos-IT Solubility (mg/ml) 1.04
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) -6.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.926
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.245
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
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 1