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Linuron

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: Linuron
IUPAC Name: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
Molecular Formula: C9H10Cl2N2O2
SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
Inchi: 1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
Inchi Key: XKJMBINCVNINCA-UHFFFAOYSA-N
Cas No: 330-55-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 9502
Zinc: ZINC900693
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 249.09
Mass (g/mol) 248.012
Molar Refractivity 59.95
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings 1
TPSA 41.57
Hetero Atoms 6
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 93
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 3.019
iLOGP 2.67
XLOGP3 3.20
WLOGP 2.83
MLOGP 2.87
ESOL Log S -3.43
ESOL Solubility (mg/ml) 0.092
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.74
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.49
Silicos-IT Solubility (mg/ml) 0.08
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) -5.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.764
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.535
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 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