Bamethan (Predicted)

Basic Info

FADB-China IDP2602
Molecular NameBamethan
Basis for prediction Synephrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8744
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCCCCNCC(O)c1ccc(O)cc1
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-0.8318
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5890
P-glycoprotein SubstrateSubstrate0.8099
P-glycoprotein InhibitorNon-inhibitor0.9450
Non-inhibitor0.9033
Renal Organic Cation TransporterNon-inhibitor0.7183
Distribution
Subcellular localizationLysosome0.4940
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7939
CYP450 2D6 SubstrateSubstrate0.5332
CYP450 3A4 SubstrateNon-substrate0.6589
CYP450 1A2 InhibitorNon-inhibitor0.6151
CYP450 2C9 InhibitorNon-inhibitor0.9236
CYP450 2D6 InhibitorNon-inhibitor0.5295
CYP450 2C19 InhibitorNon-inhibitor0.8281
CYP450 3A4 InhibitorNon-inhibitor0.7842
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9344
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.8042
Non-inhibitor0.5437
AMES ToxicityNon AMES toxic0.9194
CarcinogensNon-carcinogens0.8689
Fish ToxicityHigh FHMT0.8733
Tetrahymena Pyriformis ToxicityHigh TPT0.8347
Honey Bee ToxicityLow HBT0.5811
BiodegradationNot ready biodegradable0.5345
Acute Oral ToxicityIII0.6267
Carcinogenicity (Three-class)Non-required0.7149

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1536LogS
Caco-2 Permeability0.8650LogPapp, cm/s
Rat Acute Toxicity2.4461LD50, mol/kg
Fish Toxicity1.5516pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5242pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link