4-bromobenzoic acid (Predicted)

Basic Info

FADB-China IDP1201
Molecular Name4-bromobenzoic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7521
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccc(Br)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+0.9706
Human Intestinal AbsorptionHIA+0.9852
Caco-2 PermeabilityCaco2+0.8626
P-glycoprotein SubstrateNon-substrate0.8522
P-glycoprotein InhibitorNon-inhibitor0.9888
Non-inhibitor0.9928
Renal Organic Cation TransporterNon-inhibitor0.9097
Distribution
Subcellular localizationMitochondria0.7199
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8382
CYP450 2D6 SubstrateNon-substrate0.9340
CYP450 3A4 SubstrateNon-substrate0.7983
CYP450 1A2 InhibitorNon-inhibitor0.5571
CYP450 2C9 InhibitorNon-inhibitor0.8443
CYP450 2D6 InhibitorNon-inhibitor0.9440
CYP450 2C19 InhibitorNon-inhibitor0.9226
CYP450 3A4 InhibitorNon-inhibitor0.9468
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9830
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9739
Non-inhibitor0.9794
AMES ToxicityNon AMES toxic0.9451
CarcinogensNon-carcinogens0.6250
Fish ToxicityHigh FHMT0.8927
Tetrahymena Pyriformis ToxicityHigh TPT0.9709
Honey Bee ToxicityHigh HBT0.7246
BiodegradationNot ready biodegradable0.6754
Acute Oral ToxicityIII0.9505
Carcinogenicity (Three-class)Non-required0.6029

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8824LogS
Caco-2 Permeability1.7888LogPapp, cm/s
Rat Acute Toxicity2.2550LD50, mol/kg
Fish Toxicity1.5212pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3726pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link