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Fluometuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Fluometuron
IUPAC Name: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
Molecular Formula: C10H11F3N2O
SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
Inchi: 1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
Inchi Key: RZILCCPWPBTYDO-UHFFFAOYSA-N
Cas No: 2164-17-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 16562
Zinc: ZINC2038834
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.20
Mass (g/mol) 232.082
Molar Refractivity 53.85
Net Charge
HBD 1
HBA 4
Rt Bonds 4
Rings 1
TPSA 32.34
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 163-164.5
Boiling Point (°C@760.00mm Hg) 280
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.799
iLOGP 2.25
XLOGP3 2.42
WLOGP 3.76
MLOGP 2.78
ESOL Log S -2.82
ESOL Solubility (mg/ml) 0.353
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.74
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.40
Silicos-IT Solubility (mg/ml) 0.09
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) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.981
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.639
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
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