Pseudo vardenafil (Predicted)

Basic Info

FADB-China IDP0115
Molecular NamePseudo vardenafil
Basis for prediction Vardenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8646
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9540
Similarity (based on MCS)0.6923
2D StructureNo image
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC)nn12
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+0.6337
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7930
P-glycoprotein SubstrateSubstrate0.6654
P-glycoprotein InhibitorInhibitor0.6608
Inhibitor0.9129
Renal Organic Cation TransporterNon-inhibitor0.6990
Distribution
Subcellular localizationMitochondria0.4626
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6158
CYP450 2D6 SubstrateSubstrate0.6080
CYP450 3A4 SubstrateSubstrate0.6762
CYP450 1A2 InhibitorNon-inhibitor0.8166
CYP450 2C9 InhibitorInhibitor0.8147
CYP450 2D6 InhibitorNon-inhibitor0.8605
CYP450 2C19 InhibitorNon-inhibitor0.5430
CYP450 3A4 InhibitorInhibitor0.7754
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7858
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8163
Inhibitor0.6568
AMES ToxicityNon AMES toxic0.5748
CarcinogensNon-carcinogens0.6066
Fish ToxicityHigh FHMT0.9953
Tetrahymena Pyriformis ToxicityHigh TPT0.8659
Honey Bee ToxicityLow HBT0.6892
BiodegradationNot ready biodegradable0.8723
Acute Oral ToxicityIII0.5080
Carcinogenicity (Three-class)Non-required0.6100

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0012LogS
Caco-2 Permeability1.2953LogPapp, cm/s
Rat Acute Toxicity2.7203LD50, mol/kg
Fish Toxicity1.4666pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5249pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link