Hongdenafil (Predicted)

Basic Info

FADB-China IDP2748
Molecular NameHongdenafil
Basis for prediction Dimethylacetildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6555
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9778
Similarity (based on MCS)0.5111
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)nc(-c3cc(C(=O)CN4CCN(CC)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+0.9212
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5890
P-glycoprotein SubstrateSubstrate0.8295
P-glycoprotein InhibitorInhibitor0.8488
Inhibitor0.8836
Renal Organic Cation TransporterNon-inhibitor0.5965
Distribution
Subcellular localizationMitochondria0.8173
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8530
CYP450 2D6 SubstrateNon-substrate0.7658
CYP450 3A4 SubstrateSubstrate0.7841
CYP450 1A2 InhibitorNon-inhibitor0.8307
CYP450 2C9 InhibitorInhibitor0.6104
CYP450 2D6 InhibitorNon-inhibitor0.8198
CYP450 2C19 InhibitorNon-inhibitor0.5796
CYP450 3A4 InhibitorNon-inhibitor0.5608
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7607
Inhibitor0.6534
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.7821
Fish ToxicityHigh FHMT0.9813
Tetrahymena Pyriformis ToxicityHigh TPT0.9201
Honey Bee ToxicityLow HBT0.8135
BiodegradationNot ready biodegradable0.9788
Acute Oral ToxicityIII0.6652
Carcinogenicity (Three-class)Non-required0.6304

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5726LogS
Caco-2 Permeability1.0930LogPapp, cm/s
Rat Acute Toxicity2.7733LD50, mol/kg
Fish Toxicity1.2388pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4963pIGC50, ug/L

References

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