UK-343664 (Predicted)

Basic Info

FADB-China IDP2421
Molecular NameUK-343664
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6118
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8599
Similarity (based on MCS)0.7381
2D StructureNo image
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
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+0.7100
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7737
P-glycoprotein SubstrateSubstrate0.7307
P-glycoprotein InhibitorInhibitor0.6937
Inhibitor0.8987
Renal Organic Cation TransporterNon-inhibitor0.6735
Distribution
Subcellular localizationMitochondria0.4329
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6766
CYP450 2D6 SubstrateSubstrate0.6722
CYP450 3A4 SubstrateSubstrate0.7094
CYP450 1A2 InhibitorNon-inhibitor0.8567
CYP450 2C9 InhibitorInhibitor0.8303
CYP450 2D6 InhibitorNon-inhibitor0.8703
CYP450 2C19 InhibitorNon-inhibitor0.7220
CYP450 3A4 InhibitorInhibitor0.8692
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6607
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8131
Inhibitor0.6769
AMES ToxicityNon AMES toxic0.5664
CarcinogensNon-carcinogens0.5495
Fish ToxicityHigh FHMT0.9925
Tetrahymena Pyriformis ToxicityHigh TPT0.9066
Honey Bee ToxicityLow HBT0.6944
BiodegradationNot ready biodegradable0.8789
Acute Oral ToxicityIII0.5138
Carcinogenicity (Three-class)Non-required0.5972

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0391LogS
Caco-2 Permeability1.1619LogPapp, cm/s
Rat Acute Toxicity2.7502LD50, mol/kg
Fish Toxicity1.4226pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5438pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link