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Tebuthiuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tebuthiuron
IUPAC Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea
Molecular Formula: C9H16N4OS
SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
Inchi: 1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
Inchi Key: HBPDKDSFLXWOAE-UHFFFAOYSA-N
Cas No: 34014-18-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 5383
Zinc: ZINC43452
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.31
Mass (g/mol) 228.104
Molar Refractivity 61.58
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 1
TPSA 86.36
Hetero Atoms 6
Heavy Atoms 15
Aromatic Heavy Atoms 5
Melting Point (°C) 161.5-164
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.611
iLOGP 2.68
XLOGP3 1.79
WLOGP 1.61
MLOGP 0.97
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.983
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.22
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.25
Silicos-IT Solubility (mg/ml) 1.28
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.136
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.529
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
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