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Chlorotoluron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chlorotoluron
IUPAC Name: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
Molecular Formula: C10H13ClN2O
SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
Inchi: 1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
Inchi Key: JXCGFZXSOMJFOA-UHFFFAOYSA-N
Cas No: 15545-48-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 27375
Zinc: ZINC69747
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.68
Mass (g/mol) 212.072
Molar Refractivity 58.82
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 32.34
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 148.1
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.742
iLOGP 2.45
XLOGP3 2.41
WLOGP 2.55
MLOGP 2.64
ESOL Log S -2.80
ESOL Solubility (mg/ml) 0.34
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.73
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.06
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) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.871
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.028
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
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