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Chloroxuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chloroxuron
IUPAC Name: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
Molecular Formula: C15H15ClN2O2
SMILES: CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl
Inchi: 1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
Inchi Key: IVUXTESCPZUGJC-UHFFFAOYSA-N
Cas No: 1982-47-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 16115
Zinc: ZINC2039034
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 290.74
Mass (g/mol) 290.082
Molar Refractivity 80.37
Net Charge
HBD 1
HBA 2
Rt Bonds 5
Rings 2
TPSA 41.57
Hetero Atoms 5
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 151
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.13
LogP 4.226
iLOGP 3.15
XLOGP3 3.70
WLOGP 4.04
MLOGP 3.40
ESOL Log S -4.09
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.26
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.38
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) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.971
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.054
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0