Homosildenafil (Predicted)

Basic Info

FADB-China IDP2420
Molecular NameHomosildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7619
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9971
Similarity (based on MCS)0.9706
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]c12
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+0.6461
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7078
P-glycoprotein SubstrateSubstrate0.7753
P-glycoprotein InhibitorInhibitor0.6720
Inhibitor0.8877
Renal Organic Cation TransporterNon-inhibitor0.6480
Distribution
Subcellular localizationMitochondria0.4779
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6553
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateSubstrate0.7254
CYP450 1A2 InhibitorNon-inhibitor0.8230
CYP450 2C9 InhibitorInhibitor0.6864
CYP450 2D6 InhibitorNon-inhibitor0.8394
CYP450 2C19 InhibitorNon-inhibitor0.8222
CYP450 3A4 InhibitorInhibitor0.8490
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8664
Inhibitor0.7602
AMES ToxicityNon AMES toxic0.5683
CarcinogensNon-carcinogens0.6658
Fish ToxicityHigh FHMT0.9939
Tetrahymena Pyriformis ToxicityHigh TPT0.8865
Honey Bee ToxicityLow HBT0.6694
BiodegradationNot ready biodegradable0.7641
Acute Oral ToxicityIII0.5445
Carcinogenicity (Three-class)Non-required0.6134

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9127LogS
Caco-2 Permeability1.1414LogPapp, cm/s
Rat Acute Toxicity2.6730LD50, mol/kg
Fish Toxicity1.4202pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5370pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China
PubChem LinkURL Link