Sulfaperin (Predicted)

Basic Info

FADB-China IDP1152
Molecular NameSulfaperin
Basis for prediction Sulfadimidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6992
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7932
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
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+0.9929
Caco-2 PermeabilityCaco2+0.6431
P-glycoprotein SubstrateNon-substrate0.8687
P-glycoprotein InhibitorNon-inhibitor0.9021
Non-inhibitor0.9264
Renal Organic Cation TransporterNon-inhibitor0.8526
Distribution
Subcellular localizationMitochondria0.5976
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7402
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateNon-substrate0.7559
CYP450 1A2 InhibitorNon-inhibitor0.9473
CYP450 2C9 InhibitorNon-inhibitor0.9175
CYP450 2D6 InhibitorNon-inhibitor0.9471
CYP450 2C19 InhibitorNon-inhibitor0.9567
CYP450 3A4 InhibitorNon-inhibitor0.9065
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8301
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9294
Non-inhibitor0.8700
AMES ToxicityNon AMES toxic0.9185
CarcinogensNon-carcinogens0.9333
Fish ToxicityLow FHMT0.8045
Tetrahymena Pyriformis ToxicityLow TPT0.5579
Honey Bee ToxicityLow HBT0.8506
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7736
Carcinogenicity (Three-class)Non-required0.4912

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7874LogS
Caco-2 Permeability1.1270LogPapp, cm/s
Rat Acute Toxicity1.9134LD50, mol/kg
Fish Toxicity2.0950pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2550pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link