Sildenafil, desmethyl (Predicted)

Basic Info

FADB-China IDP0108
Molecular NameSildenafil, desmethyl
Basis for prediction Sildenafil
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)N4CCNCC4)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-0.5787
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6018
P-glycoprotein SubstrateSubstrate0.7827
P-glycoprotein InhibitorInhibitor0.6122
Inhibitor0.8780
Renal Organic Cation TransporterNon-inhibitor0.7661
Distribution
Subcellular localizationMitochondria0.4707
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5916
CYP450 2D6 SubstrateSubstrate0.5572
CYP450 3A4 SubstrateSubstrate0.6857
CYP450 1A2 InhibitorNon-inhibitor0.8148
CYP450 2C9 InhibitorInhibitor0.5810
CYP450 2D6 InhibitorNon-inhibitor0.8763
CYP450 2C19 InhibitorNon-inhibitor0.7583
CYP450 3A4 InhibitorInhibitor0.8707
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7742
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8582
Inhibitor0.7257
AMES ToxicityNon AMES toxic0.5742
CarcinogensNon-carcinogens0.5918
Fish ToxicityHigh FHMT0.9922
Tetrahymena Pyriformis ToxicityHigh TPT0.8793
Honey Bee ToxicityLow HBT0.6785
BiodegradationNot ready biodegradable0.8140
Acute Oral ToxicityIII0.5230
Carcinogenicity (Three-class)Non-required0.6055

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7987LogS
Caco-2 Permeability0.8840LogPapp, cm/s
Rat Acute Toxicity2.6562LD50, mol/kg
Fish Toxicity1.4747pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5118pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link