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Diuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Diuron
IUPAC Name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
Molecular Formula: C9H10Cl2N2O
SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
Inchi: 1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
Inchi Key: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Cas No: 330-54-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 3120
Zinc: ZINC57287
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 233.09
Mass (g/mol) 232.017
Molar Refractivity 58.87
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 32.34
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 158-159
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 3.087
iLOGP 2.40
XLOGP3 2.68
WLOGP 2.90
MLOGP 2.91
ESOL Log S -3.09
ESOL Solubility (mg/ml) 0.188
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.75
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.793
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.419
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