Tadalafil, Amino (Predicted)

Basic Info

FADB-China IDP0111
Molecular NameTadalafil, Amino
Basis for prediction Tadalafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9482
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESNN1CC(=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+0.6183
Human Intestinal AbsorptionHIA+0.9837
Caco-2 PermeabilityCaco2-0.6721
P-glycoprotein SubstrateNon-substrate0.5699
P-glycoprotein InhibitorNon-inhibitor0.7645
Non-inhibitor0.9435
Renal Organic Cation TransporterNon-inhibitor0.8371
Distribution
Subcellular localizationNucleus0.4164
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9287
CYP450 2D6 SubstrateNon-substrate0.8402
CYP450 3A4 SubstrateSubstrate0.6264
CYP450 1A2 InhibitorNon-inhibitor0.8598
CYP450 2C9 InhibitorNon-inhibitor0.7091
CYP450 2D6 InhibitorNon-inhibitor0.7912
CYP450 2C19 InhibitorNon-inhibitor0.6710
CYP450 3A4 InhibitorInhibitor0.5300
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9853
Non-inhibitor0.6507
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.8270
Fish ToxicityHigh FHMT0.9849
Tetrahymena Pyriformis ToxicityHigh TPT0.7999
Honey Bee ToxicityLow HBT0.8427
BiodegradationNot ready biodegradable0.9622
Acute Oral ToxicityIII0.6312
Carcinogenicity (Three-class)Non-required0.5793

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8824LogS
Caco-2 Permeability0.4523LogPapp, cm/s
Rat Acute Toxicity2.3100LD50, mol/kg
Fish Toxicity1.4205pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2984pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link