Norneo sildenafil (Predicted)

Basic Info

FADB-China IDP0109
Molecular NameNorneo sildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8761
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9500
Similarity (based on MCS)0.7105
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCCC4)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+0.6119
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8243
P-glycoprotein SubstrateSubstrate0.6689
P-glycoprotein InhibitorInhibitor0.6092
Inhibitor0.8981
Renal Organic Cation TransporterNon-inhibitor0.6721
Distribution
Subcellular localizationMitochondria0.4628
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6265
CYP450 2D6 SubstrateSubstrate0.6658
CYP450 3A4 SubstrateSubstrate0.6965
CYP450 1A2 InhibitorNon-inhibitor0.7961
CYP450 2C9 InhibitorInhibitor0.7695
CYP450 2D6 InhibitorNon-inhibitor0.8674
CYP450 2C19 InhibitorNon-inhibitor0.6224
CYP450 3A4 InhibitorInhibitor0.6999
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7133
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8147
Inhibitor0.7071
AMES ToxicityNon AMES toxic0.5698
CarcinogensNon-carcinogens0.6452
Fish ToxicityHigh FHMT0.9920
Tetrahymena Pyriformis ToxicityHigh TPT0.8452
Honey Bee ToxicityLow HBT0.6898
BiodegradationNot ready biodegradable0.8451
Acute Oral ToxicityIII0.5120
Carcinogenicity (Three-class)Non-required0.6122

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8933LogS
Caco-2 Permeability1.2844LogPapp, cm/s
Rat Acute Toxicity2.7420LD50, mol/kg
Fish Toxicity1.4656pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5232pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link