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Monolinuron

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: Monolinuron
IUPAC Name: 3-(4-chlorophenyl)-1-methoxy-1-methylurea
Molecular Formula: C9H11ClN2O2
SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
Inchi: 1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
Inchi Key: LKJPSUCKSLORMF-UHFFFAOYSA-N
Cas No: 1746-81-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 15629
Zinc: ZINC213098
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.65
Mass (g/mol) 214.051
Molar Refractivity 54.94
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 1
TPSA 41.57
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 80-83
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 2.365
iLOGP 2.52
XLOGP3 2.30
WLOGP 2.17
MLOGP 2.31
ESOL Log S -2.67
ESOL Solubility (mg/ml) 0.456
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.81
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.29
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) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.799
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.788
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
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