Ethaverine hydrochloride (Predicted)

Basic Info

FADB-China IDP1017
Molecular NameEthaverine hydrochloride
Basis for prediction Papaverine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6598
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9494
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESCCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
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+0.9451
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7400
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7363
Non-inhibitor0.8892
Renal Organic Cation TransporterNon-inhibitor0.6992
Distribution
Subcellular localizationMitochondria0.4296
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7945
CYP450 2D6 SubstrateSubstrate0.5383
CYP450 3A4 SubstrateSubstrate0.6470
CYP450 1A2 InhibitorInhibitor0.9253
CYP450 2C9 InhibitorInhibitor0.8277
CYP450 2D6 InhibitorNon-inhibitor0.9271
CYP450 2C19 InhibitorNon-inhibitor0.6420
CYP450 3A4 InhibitorInhibitor0.7530
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8919
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9359
Non-inhibitor0.6886
AMES ToxicityNon AMES toxic0.7176
CarcinogensNon-carcinogens0.8398
Fish ToxicityHigh FHMT0.5615
Tetrahymena Pyriformis ToxicityHigh TPT0.9688
Honey Bee ToxicityHigh HBT0.5778
BiodegradationNot ready biodegradable0.9767
Acute Oral ToxicityIII0.6296
Carcinogenicity (Three-class)Non-required0.6269

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1147LogS
Caco-2 Permeability1.4597LogPapp, cm/s
Rat Acute Toxicity2.5753LD50, mol/kg
Fish Toxicity0.6565pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7285pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link