Sulfamethazine (Predicted)

Basic Info

FADB-China IDP2136
Molecular NameSulfamethazine
Basis for prediction Sulfadiazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6612
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8221
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9275
Human Intestinal AbsorptionHIA+0.9908
Caco-2 PermeabilityCaco2+0.6203
P-glycoprotein SubstrateNon-substrate0.8692
P-glycoprotein InhibitorNon-inhibitor0.8880
Non-inhibitor0.9281
Renal Organic Cation TransporterNon-inhibitor0.8643
Distribution
Subcellular localizationMitochondria0.5854
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7791
CYP450 2D6 SubstrateNon-substrate0.9090
CYP450 3A4 SubstrateNon-substrate0.7382
CYP450 1A2 InhibitorNon-inhibitor0.9368
CYP450 2C9 InhibitorNon-inhibitor0.8639
CYP450 2D6 InhibitorNon-inhibitor0.9661
CYP450 2C19 InhibitorNon-inhibitor0.9481
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8112
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9434
Non-inhibitor0.8515
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9182
Fish ToxicityLow FHMT0.8051
Tetrahymena Pyriformis ToxicityLow TPT0.5137
Honey Bee ToxicityLow HBT0.8386
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8266
Carcinogenicity (Three-class)Non-required0.4729

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4908LogS
Caco-2 Permeability1.1334LogPapp, cm/s
Rat Acute Toxicity2.1354LD50, mol/kg
Fish Toxicity2.0448pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2086pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3
PubChem LinkURL Link