Hydroxyhomosildenafil (Predicted)

Basic Info

FADB-China IDP2419
Molecular NameHydroxyhomosildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7404
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9950
Similarity (based on MCS)0.9429
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)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-0.7747
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.7890
P-glycoprotein SubstrateSubstrate0.8066
P-glycoprotein InhibitorInhibitor0.5464
Inhibitor0.7632
Renal Organic Cation TransporterNon-inhibitor0.8036
Distribution
Subcellular localizationMitochondria0.5146
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6553
CYP450 2D6 SubstrateSubstrate0.5735
CYP450 3A4 SubstrateSubstrate0.6922
CYP450 1A2 InhibitorNon-inhibitor0.8575
CYP450 2C9 InhibitorInhibitor0.5229
CYP450 2D6 InhibitorNon-inhibitor0.8850
CYP450 2C19 InhibitorNon-inhibitor0.8634
CYP450 3A4 InhibitorInhibitor0.9088
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5146
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8723
Inhibitor0.7789
AMES ToxicityNon AMES toxic0.5828
CarcinogensNon-carcinogens0.5444
Fish ToxicityHigh FHMT0.9500
Tetrahymena Pyriformis ToxicityHigh TPT0.9036
Honey Bee ToxicityLow HBT0.6801
BiodegradationNot ready biodegradable0.8434
Acute Oral ToxicityIII0.5232
Carcinogenicity (Three-class)Non-required0.5944

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7230LogS
Caco-2 Permeability0.6336LogPapp, cm/s
Rat Acute Toxicity2.6204LD50, mol/kg
Fish Toxicity1.4718pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5061pIGC50, ug/L

References

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