Hydroxyhomo sildenafil (Predicted)

Basic Info

FADB-China IDP0107
Molecular NameHydroxyhomo sildenafil
Basis for prediction Sildenafil
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8936
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9950
Similarity (based on MCS)0.9429
2D StructureNo image
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)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-0.7537
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.7109
P-glycoprotein SubstrateSubstrate0.8004
P-glycoprotein InhibitorInhibitor0.5397
Inhibitor0.8569
Renal Organic Cation TransporterNon-inhibitor0.7886
Distribution
Subcellular localizationMitochondria0.5005
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6303
CYP450 2D6 SubstrateSubstrate0.5139
CYP450 3A4 SubstrateSubstrate0.6828
CYP450 1A2 InhibitorNon-inhibitor0.8424
CYP450 2C9 InhibitorInhibitor0.5937
CYP450 2D6 InhibitorNon-inhibitor0.8889
CYP450 2C19 InhibitorNon-inhibitor0.8323
CYP450 3A4 InhibitorInhibitor0.9268
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5935
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8528
Inhibitor0.7606
AMES ToxicityNon AMES toxic0.5790
CarcinogensNon-carcinogens0.5106
Fish ToxicityHigh FHMT0.9488
Tetrahymena Pyriformis ToxicityHigh TPT0.8972
Honey Bee ToxicityLow HBT0.6900
BiodegradationNot ready biodegradable0.8647
Acute Oral ToxicityIII0.5170
Carcinogenicity (Three-class)Non-required0.5925

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7297LogS
Caco-2 Permeability0.6227LogPapp, cm/s
Rat Acute Toxicity2.6546LD50, mol/kg
Fish Toxicity1.4748pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5067pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link