Acetildenafil (Predicted)

Basic Info

FADB-China IDP2750
Molecular NameAcetildenafil
Basis for prediction Dimethylacetildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8067
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9778
Similarity (based on MCS)0.5111
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)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+0.9540
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5244
P-glycoprotein SubstrateSubstrate0.8019
P-glycoprotein InhibitorInhibitor0.7761
Inhibitor0.9004
Renal Organic Cation TransporterNon-inhibitor0.5954
Distribution
Subcellular localizationMitochondria0.8074
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8587
CYP450 2D6 SubstrateNon-substrate0.7652
CYP450 3A4 SubstrateSubstrate0.7625
CYP450 1A2 InhibitorNon-inhibitor0.8417
CYP450 2C9 InhibitorInhibitor0.6358
CYP450 2D6 InhibitorNon-inhibitor0.9043
CYP450 2C19 InhibitorNon-inhibitor0.6584
CYP450 3A4 InhibitorNon-inhibitor0.5446
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5571
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7147
Inhibitor0.6054
AMES ToxicityAMES toxic0.5582
CarcinogensNon-carcinogens0.7483
Fish ToxicityHigh FHMT0.9786
Tetrahymena Pyriformis ToxicityHigh TPT0.9042
Honey Bee ToxicityLow HBT0.8301
BiodegradationNot ready biodegradable0.9827
Acute Oral ToxicityIII0.6428
Carcinogenicity (Three-class)Non-required0.6220

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5467LogS
Caco-2 Permeability1.1525LogPapp, cm/s
Rat Acute Toxicity2.7572LD50, mol/kg
Fish Toxicity1.2050pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5282pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link