Papaverine hydrochloride (Predicted)

Basic Info

FADB-China IDP0012
Molecular NamePapaverine hydrochloride
Basis for prediction Papaverine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9888
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9615
2D StructureNo image
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.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+0.9681
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.8439
P-glycoprotein SubstrateNon-substrate0.5894
P-glycoprotein InhibitorNon-inhibitor0.7860
Non-inhibitor0.7991
Renal Organic Cation TransporterNon-inhibitor0.7363
Distribution
Subcellular localizationNucleus0.4904
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7530
CYP450 2D6 SubstrateSubstrate0.7840
CYP450 3A4 SubstrateSubstrate0.6704
CYP450 1A2 InhibitorInhibitor0.8593
CYP450 2C9 InhibitorNon-inhibitor0.8945
CYP450 2D6 InhibitorInhibitor0.6465
CYP450 2C19 InhibitorInhibitor0.7902
CYP450 3A4 InhibitorInhibitor0.8488
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8536
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9288
Non-inhibitor0.7493
AMES ToxicityNon AMES toxic0.6540
CarcinogensNon-carcinogens0.9133
Fish ToxicityHigh FHMT0.5671
Tetrahymena Pyriformis ToxicityHigh TPT0.9074
Honey Bee ToxicityHigh HBT0.6456
BiodegradationNot ready biodegradable0.9809
Acute Oral ToxicityII0.6112
Carcinogenicity (Three-class)Non-required0.6112

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8778LogS
Caco-2 Permeability1.4052LogPapp, cm/s
Rat Acute Toxicity2.8627LD50, mol/kg
Fish Toxicity0.4165pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7836pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link