Vardenafil (Predicted)

Basic Info

FADB-China IDP2462
Molecular NameVardenafil
Basis for prediction Vardenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8120
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESCCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
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+0.6682
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5502
P-glycoprotein SubstrateSubstrate0.7415
P-glycoprotein InhibitorInhibitor0.6976
Inhibitor0.8552
Renal Organic Cation TransporterNon-inhibitor0.6975
Distribution
Subcellular localizationMitochondria0.4834
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6386
CYP450 2D6 SubstrateSubstrate0.7909
CYP450 3A4 SubstrateSubstrate0.6970
CYP450 1A2 InhibitorNon-inhibitor0.8215
CYP450 2C9 InhibitorInhibitor0.7426
CYP450 2D6 InhibitorNon-inhibitor0.8464
CYP450 2C19 InhibitorNon-inhibitor0.7472
CYP450 3A4 InhibitorInhibitor0.8857
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7205
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8367
Inhibitor0.7696
AMES ToxicityNon AMES toxic0.5748
CarcinogensNon-carcinogens0.6141
Fish ToxicityHigh FHMT0.9967
Tetrahymena Pyriformis ToxicityHigh TPT0.9026
Honey Bee ToxicityLow HBT0.6837
BiodegradationNot ready biodegradable0.8875
Acute Oral ToxicityIII0.5357
Carcinogenicity (Three-class)Non-required0.6164

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9874LogS
Caco-2 Permeability0.9678LogPapp, cm/s
Rat Acute Toxicity2.6208LD50, mol/kg
Fish Toxicity1.4331pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5333pIGC50, ug/L

References

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