Protopine (Predicted)

Basic Info

FADB-China IDP2444
Molecular NameProtopine
Basis for prediction Allocryptopine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7576
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9656
Similarity (based on MCS)0.7667
2D StructureNo image
SMILESCN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
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+0.9810
Human Intestinal AbsorptionHIA+0.9937
Caco-2 PermeabilityCaco2+0.7897
P-glycoprotein SubstrateSubstrate0.7069
P-glycoprotein InhibitorNon-inhibitor0.6999
Non-inhibitor0.9594
Renal Organic Cation TransporterInhibitor0.6428
Distribution
Subcellular localizationLysosome0.5341
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8378
CYP450 2D6 SubstrateSubstrate0.5212
CYP450 3A4 SubstrateSubstrate0.6502
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9081
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorInhibitor0.8993
CYP450 3A4 InhibitorNon-inhibitor0.7379
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8129
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6267
Non-inhibitor0.8853
AMES ToxicityAMES toxic0.7050
CarcinogensNon-carcinogens0.9428
Fish ToxicityHigh FHMT0.9735
Tetrahymena Pyriformis ToxicityHigh TPT0.9329
Honey Bee ToxicityLow HBT0.6332
BiodegradationReady biodegradable0.5468
Acute Oral ToxicityIII0.7503
Carcinogenicity (Three-class)Non-required0.5416

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8880LogS
Caco-2 Permeability1.4339LogPapp, cm/s
Rat Acute Toxicity2.3873LD50, mol/kg
Fish Toxicity1.0291pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4287pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link