Thioaildenafil (Predicted)

Basic Info

FADB-China IDP2423
Molecular NameThioaildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6407
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8196
Similarity (based on MCS)0.8611
2D StructureNo image
SMILESCCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CC(C)NC(C)C4)ccc3OCC)[nH]c12
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+0.7189
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5788
P-glycoprotein SubstrateSubstrate0.7146
P-glycoprotein InhibitorInhibitor0.6023
Inhibitor0.6357
Renal Organic Cation TransporterNon-inhibitor0.6443
Distribution
Subcellular localizationMitochondria0.4329
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7698
CYP450 2D6 SubstrateNon-substrate0.5890
CYP450 3A4 SubstrateSubstrate0.6639
CYP450 1A2 InhibitorNon-inhibitor0.6512
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.6789
CYP450 2C19 InhibitorNon-inhibitor0.6514
CYP450 3A4 InhibitorInhibitor0.6433
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7466
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6649
Inhibitor0.7335
AMES ToxicityNon AMES toxic0.5789
CarcinogensNon-carcinogens0.7260
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.8879
Honey Bee ToxicityLow HBT0.6168
BiodegradationNot ready biodegradable0.9006
Acute Oral ToxicityIII0.5556
Carcinogenicity (Three-class)Non-required0.5750

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7326LogS
Caco-2 Permeability0.9934LogPapp, cm/s
Rat Acute Toxicity2.6455LD50, mol/kg
Fish Toxicity1.4640pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5258pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China
PubChem LinkURL Link