Sildenafil (Predicted)

Basic Info

FADB-China IDP0114
Molecular NameSildenafil
Basis for prediction Desmethylsidenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8761
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9942
Similarity (based on MCS)0.9697
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
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+0.6794
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.7419
P-glycoprotein InhibitorInhibitor0.6166
Inhibitor0.9267
Renal Organic Cation TransporterNon-inhibitor0.6464
Distribution
Subcellular localizationMitochondria0.4285
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6696
CYP450 2D6 SubstrateSubstrate0.7894
CYP450 3A4 SubstrateSubstrate0.6999
CYP450 1A2 InhibitorNon-inhibitor0.8489
CYP450 2C9 InhibitorInhibitor0.7872
CYP450 2D6 InhibitorNon-inhibitor0.8455
CYP450 2C19 InhibitorNon-inhibitor0.7788
CYP450 3A4 InhibitorInhibitor0.7882
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5596
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8355
Inhibitor0.7220
AMES ToxicityNon AMES toxic0.5609
CarcinogensNon-carcinogens0.6166
Fish ToxicityHigh FHMT0.9931
Tetrahymena Pyriformis ToxicityHigh TPT0.8749
Honey Bee ToxicityLow HBT0.6832
BiodegradationNot ready biodegradable0.8010
Acute Oral ToxicityIII0.5280
Carcinogenicity (Three-class)Non-required0.6116

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9594LogS
Caco-2 Permeability1.2342LogPapp, cm/s
Rat Acute Toxicity2.7396LD50, mol/kg
Fish Toxicity1.4277pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5478pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link