Tadalafil (Predicted)

Basic Info

FADB-China IDP2461
Molecular NameTadalafil
Basis for prediction Nortadalafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8440
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9911
Similarity (based on MCS)0.9655
2D StructureNo image
SMILESCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O
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+0.7821
Human Intestinal AbsorptionHIA+0.9933
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.6581
P-glycoprotein InhibitorNon-inhibitor0.5900
Non-inhibitor0.7750
Renal Organic Cation TransporterNon-inhibitor0.7165
Distribution
Subcellular localizationLysosome0.4151
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8742
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.7407
CYP450 1A2 InhibitorNon-inhibitor0.7447
CYP450 2C9 InhibitorInhibitor0.5566
CYP450 2D6 InhibitorNon-inhibitor0.6788
CYP450 2C19 InhibitorInhibitor0.6998
CYP450 3A4 InhibitorNon-inhibitor0.6981
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7235
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9760
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.6466
CarcinogensNon-carcinogens0.9310
Fish ToxicityHigh FHMT0.6584
Tetrahymena Pyriformis ToxicityHigh TPT0.7259
Honey Bee ToxicityLow HBT0.8261
BiodegradationNot ready biodegradable0.8906
Acute Oral ToxicityIII0.5913
Carcinogenicity (Three-class)Non-required0.5935

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9497LogS
Caco-2 Permeability1.0606LogPapp, cm/s
Rat Acute Toxicity2.6521LD50, mol/kg
Fish Toxicity1.3202pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2801pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals
PubChem LinkURL Link