Sulfapyrazole (Predicted)

Basic Info

FADB-China IDP2152
Molecular NameSulfapyrazole
Basis for prediction Sulfaphenazole
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7848
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8710
Similarity (based on MCS)0.9565
2D StructureNo image
SMILESCc1cc(NS(=O)(=O)c2ccc(N)cc2)n(-c2ccccc2)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+0.9404
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5435
P-glycoprotein SubstrateNon-substrate0.8662
P-glycoprotein InhibitorNon-inhibitor0.8868
Non-inhibitor0.7851
Renal Organic Cation TransporterNon-inhibitor0.8682
Distribution
Subcellular localizationMitochondria0.5237
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6230
CYP450 2D6 SubstrateNon-substrate0.8734
CYP450 3A4 SubstrateNon-substrate0.7251
CYP450 1A2 InhibitorNon-inhibitor0.8950
CYP450 2C9 InhibitorInhibitor0.8354
CYP450 2D6 InhibitorNon-inhibitor0.9402
CYP450 2C19 InhibitorNon-inhibitor0.8993
CYP450 3A4 InhibitorNon-inhibitor0.7191
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6403
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9480
Non-inhibitor0.8154
AMES ToxicityNon AMES toxic0.7932
CarcinogensNon-carcinogens0.8285
Fish ToxicityHigh FHMT0.9688
Tetrahymena Pyriformis ToxicityHigh TPT0.7223
Honey Bee ToxicityLow HBT0.8869
BiodegradationNot ready biodegradable0.9950
Acute Oral ToxicityIII0.6841
Carcinogenicity (Three-class)Non-required0.5754

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3190LogS
Caco-2 Permeability0.6992LogPapp, cm/s
Rat Acute Toxicity2.1593LD50, mol/kg
Fish Toxicity1.7082pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4507pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link