Thiosildenafil (Predicted)

Basic Info

FADB-China IDP2424
Molecular NameThiosildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8246
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8408
Similarity (based on MCS)0.9412
2D StructureNo image
SMILESCCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)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+0.8788
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5478
P-glycoprotein SubstrateSubstrate0.7377
P-glycoprotein InhibitorInhibitor0.6425
Inhibitor0.6884
Renal Organic Cation TransporterNon-inhibitor0.5199
Distribution
Subcellular localizationMitochondria0.4039
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7888
CYP450 2D6 SubstrateSubstrate0.6144
CYP450 3A4 SubstrateSubstrate0.6870
CYP450 1A2 InhibitorNon-inhibitor0.7517
CYP450 2C9 InhibitorInhibitor0.5698
CYP450 2D6 InhibitorNon-inhibitor0.5709
CYP450 2C19 InhibitorNon-inhibitor0.8086
CYP450 3A4 InhibitorInhibitor0.6380
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5815
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5446
Inhibitor0.7798
AMES ToxicityNon AMES toxic0.5670
CarcinogensNon-carcinogens0.7115
Fish ToxicityHigh FHMT0.9964
Tetrahymena Pyriformis ToxicityHigh TPT0.8900
Honey Bee ToxicityLow HBT0.6161
BiodegradationNot ready biodegradable0.8889
Acute Oral ToxicityIII0.5630
Carcinogenicity (Three-class)Non-required0.5876

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8590LogS
Caco-2 Permeability1.1581LogPapp, cm/s
Rat Acute Toxicity2.6771LD50, mol/kg
Fish Toxicity1.4112pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5565pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link