Tolbutamide

Basic Info

FADB-China IDC0397
Substance NameTolbutamide
Substance Chinese Name甲苯磺丁脲
Molecular NameTolbutamide
Molecular Chinese Name甲苯磺丁脲
2D StructureNo image
CAS Number64-77-7
PubChem CID5505
FormulaC12H18N2O3S
IUPAC Name1-butyl-3-(4-methylphenyl)sulfonylurea
InChI KeyJLRGJRBPOGGCBT-UHFFFAOYSA-N
InChIInChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
Canonical SMILES

CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C

Isomeric SMILES

CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesReduce cost, Enhance health care function
Molecular Synonyms
        
            Tolbutamide
        
            64-77-7
        
            Orinase
        
            Artosin
        
            Tolbutamid
        
            Aglicid
        
            Arkozal
        
            Diabetol
        
            Dolipol
        
            1-Butyl-3-tosylurea
Data UploaderDachuan Zhang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight270.35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Complexity354
Monoisotopic Mass270.10381362
Exact Mass270.10381362
XLogP2.3
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9321
Human Intestinal AbsorptionHIA+0.9959
Caco-2 PermeabilityCaco2-0.6453
P-glycoprotein SubstrateNon-substrate0.5333
P-glycoprotein InhibitorNon-inhibitor0.9349
Non-inhibitor0.9131
Renal Organic Cation TransporterNon-inhibitor0.8852
Distribution
Subcellular localizationMitochondria0.5241
Metabolism
CYP450 2C9 SubstrateSubstrate0.5304
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.7558
CYP450 1A2 InhibitorNon-inhibitor0.9443
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9504
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9613
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8810
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9561
Non-inhibitor0.9511
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.7810
Fish ToxicityHigh FHMT0.9122
Tetrahymena Pyriformis ToxicityHigh TPT0.9268
Honey Bee ToxicityLow HBT0.6580
BiodegradationNot ready biodegradable0.8811
Acute Oral ToxicityIII0.7713
Carcinogenicity (Three-class)Non-required0.7012

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3275LogS
Caco-2 Permeability0.5012LogPapp, cm/s
Rat Acute Toxicity2.0629LD50, mol/kg
Fish Toxicity1.7760pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2844pIGC50, ug/L

Related Foods

FADB-China ID F0108
Food Image No Pictures
Food Name Chinese herbal medicine
Food Chinese Name 中药材
Food Type Processed food
References Analysis of synthetic anti-diabetic drugs in adulterated traditional Chinese medicines by high-performance capillary electrophoresis

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Carbutamide		 

ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
Analysis of synthetic anti-diabetic drugs in adulterated traditional Chinese medicines by high-performance capillary electrophoresis