3-bromosalicylic acid (Predicted)

Basic Info

FADB-China IDP1540
Molecular Name3-bromosalicylic acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6761
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)c1cccc(Br)c1O
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+0.7381
Human Intestinal AbsorptionHIA+0.9686
Caco-2 PermeabilityCaco2+0.8475
P-glycoprotein SubstrateNon-substrate0.7379
P-glycoprotein InhibitorNon-inhibitor0.9798
Non-inhibitor0.9929
Renal Organic Cation TransporterNon-inhibitor0.9134
Distribution
Subcellular localizationMitochondria0.8365
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8347
CYP450 2D6 SubstrateNon-substrate0.9130
CYP450 3A4 SubstrateNon-substrate0.7439
CYP450 1A2 InhibitorNon-inhibitor0.8141
CYP450 2C9 InhibitorNon-inhibitor0.5993
CYP450 2D6 InhibitorNon-inhibitor0.9541
CYP450 2C19 InhibitorNon-inhibitor0.8357
CYP450 3A4 InhibitorNon-inhibitor0.7587
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9671
Non-inhibitor0.9685
AMES ToxicityNon AMES toxic0.9387
CarcinogensNon-carcinogens0.8478
Fish ToxicityHigh FHMT0.9025
Tetrahymena Pyriformis ToxicityHigh TPT0.7244
Honey Bee ToxicityHigh HBT0.7241
BiodegradationNot ready biodegradable0.7803
Acute Oral ToxicityIII0.6781
Carcinogenicity (Three-class)Non-required0.5954

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9599LogS
Caco-2 Permeability1.1572LogPapp, cm/s
Rat Acute Toxicity2.4039LD50, mol/kg
Fish Toxicity1.1856pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1031pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link