Bicuculline (Predicted)

Basic Info

FADB-China IDP0180
Molecular NameBicuculline
Basis for prediction Noscapine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5498
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9017
Similarity (based on MCS)0.0606
2D StructureNo image
SMILESCN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)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+0.9395
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8038
P-glycoprotein SubstrateSubstrate0.6883
P-glycoprotein InhibitorNon-inhibitor0.6600
Non-inhibitor0.8382
Renal Organic Cation TransporterInhibitor0.5210
Distribution
Subcellular localizationLysosome0.4400
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8238
CYP450 2D6 SubstrateNon-substrate0.6170
CYP450 3A4 SubstrateSubstrate0.6451
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.7664
CYP450 2D6 InhibitorNon-inhibitor0.6229
CYP450 2C19 InhibitorInhibitor0.8993
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5366
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9026
Non-inhibitor0.9560
AMES ToxicityNon AMES toxic0.7435
CarcinogensNon-carcinogens0.9600
Fish ToxicityHigh FHMT0.9286
Tetrahymena Pyriformis ToxicityHigh TPT0.8177
Honey Bee ToxicityLow HBT0.7016
BiodegradationNot ready biodegradable0.5435
Acute Oral ToxicityIII0.7155
Carcinogenicity (Three-class)Non-required0.5613

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1453LogS
Caco-2 Permeability1.5282LogPapp, cm/s
Rat Acute Toxicity2.4222LD50, mol/kg
Fish Toxicity0.8972pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4388pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link