Gendenafil (Predicted)

Basic Info

FADB-China IDP2749
Molecular NameGendenafil
Basis for prediction Dimethylacetildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7885
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9318
Similarity (based on MCS)0.7647
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(C)=O)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+0.9267
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5109
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorInhibitor0.5139
Inhibitor0.9331
Renal Organic Cation TransporterNon-inhibitor0.7326
Distribution
Subcellular localizationMitochondria0.8450
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7816
CYP450 2D6 SubstrateNon-substrate0.8188
CYP450 3A4 SubstrateSubstrate0.7218
CYP450 1A2 InhibitorNon-inhibitor0.5452
CYP450 2C9 InhibitorInhibitor0.6251
CYP450 2D6 InhibitorNon-inhibitor0.8932
CYP450 2C19 InhibitorInhibitor0.5531
CYP450 3A4 InhibitorNon-inhibitor0.8559
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6061
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9349
Non-inhibitor0.6465
AMES ToxicityAMES toxic0.5565
CarcinogensNon-carcinogens0.8731
Fish ToxicityHigh FHMT0.9377
Tetrahymena Pyriformis ToxicityHigh TPT0.8944
Honey Bee ToxicityLow HBT0.8137
BiodegradationNot ready biodegradable0.9619
Acute Oral ToxicityIII0.6027
Carcinogenicity (Three-class)Non-required0.6051

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6340LogS
Caco-2 Permeability1.2852LogPapp, cm/s
Rat Acute Toxicity2.5710LD50, mol/kg
Fish Toxicity1.2127pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5397pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link