Udenafil (Predicted)

Basic Info

FADB-China IDP2417
Molecular NameUdenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5583
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9155
Similarity (based on MCS)0.6429
2D StructureNo image
SMILESCCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc(=O)c2c([nH]1)c(CCC)nn2C
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+0.5000
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.8093
P-glycoprotein InhibitorInhibitor0.6138
Inhibitor0.6580
Renal Organic Cation TransporterNon-inhibitor0.7840
Distribution
Subcellular localizationMitochondria0.4408
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6694
CYP450 2D6 SubstrateSubstrate0.6391
CYP450 3A4 SubstrateSubstrate0.7210
CYP450 1A2 InhibitorNon-inhibitor0.8355
CYP450 2C9 InhibitorInhibitor0.5391
CYP450 2D6 InhibitorNon-inhibitor0.8885
CYP450 2C19 InhibitorNon-inhibitor0.8588
CYP450 3A4 InhibitorInhibitor0.8863
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5793
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8455
Inhibitor0.8050
AMES ToxicityNon AMES toxic0.5747
CarcinogensNon-carcinogens0.5502
Fish ToxicityHigh FHMT0.9888
Tetrahymena Pyriformis ToxicityHigh TPT0.9208
Honey Bee ToxicityLow HBT0.6810
BiodegradationNot ready biodegradable0.8961
Acute Oral ToxicityIII0.5263
Carcinogenicity (Three-class)Non-required0.5994

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8116LogS
Caco-2 Permeability0.5759LogPapp, cm/s
Rat Acute Toxicity2.6102LD50, mol/kg
Fish Toxicity1.4444pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5219pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link