Sulfaethidole (Predicted)

Basic Info

FADB-China IDP2134
Molecular NameSulfaethidole
Basis for prediction Sulfamethizole
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8276
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9284
Similarity (based on MCS)0.9444
2D StructureNo image
SMILESCCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
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+0.9356
Human Intestinal AbsorptionHIA+0.9566
Caco-2 PermeabilityCaco2-0.8283
P-glycoprotein SubstrateNon-substrate0.7853
P-glycoprotein InhibitorNon-inhibitor0.9158
Non-inhibitor0.9205
Renal Organic Cation TransporterNon-inhibitor0.8344
Distribution
Subcellular localizationMitochondria0.4011
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7789
CYP450 2D6 SubstrateNon-substrate0.8909
CYP450 3A4 SubstrateNon-substrate0.7568
CYP450 1A2 InhibitorNon-inhibitor0.8933
CYP450 2C9 InhibitorNon-inhibitor0.7501
CYP450 2D6 InhibitorNon-inhibitor0.9221
CYP450 2C19 InhibitorNon-inhibitor0.6564
CYP450 3A4 InhibitorNon-inhibitor0.7892
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8102
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9046
Non-inhibitor0.9034
AMES ToxicityNon AMES toxic0.8408
CarcinogensNon-carcinogens0.8281
Fish ToxicityHigh FHMT0.7427
Tetrahymena Pyriformis ToxicityHigh TPT0.5538
Honey Bee ToxicityLow HBT0.7989
BiodegradationNot ready biodegradable0.9902
Acute Oral ToxicityIII0.7402
Carcinogenicity (Three-class)Non-required0.5665

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0020LogS
Caco-2 Permeability0.1855LogPapp, cm/s
Rat Acute Toxicity1.9300LD50, mol/kg
Fish Toxicity1.9086pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2336pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link