2,3-Dihydroxy-Benzoic Acid (Predicted)

Basic Info

FADB-China IDP1527
Molecular Name2,3-Dihydroxy-Benzoic Acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6462
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7696
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)c1cccc(O)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-0.6225
Human Intestinal AbsorptionHIA+0.8051
Caco-2 PermeabilityCaco2-0.5611
P-glycoprotein SubstrateNon-substrate0.6639
P-glycoprotein InhibitorNon-inhibitor0.9825
Non-inhibitor0.9940
Renal Organic Cation TransporterNon-inhibitor0.9415
Distribution
Subcellular localizationMitochondria0.7287
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8198
CYP450 2D6 SubstrateNon-substrate0.9193
CYP450 3A4 SubstrateNon-substrate0.7265
CYP450 1A2 InhibitorNon-inhibitor0.9274
CYP450 2C9 InhibitorNon-inhibitor0.9363
CYP450 2D6 InhibitorNon-inhibitor0.9693
CYP450 2C19 InhibitorNon-inhibitor0.9782
CYP450 3A4 InhibitorNon-inhibitor0.8427
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9318
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9821
Non-inhibitor0.9599
AMES ToxicityNon AMES toxic0.9146
CarcinogensNon-carcinogens0.9177
Fish ToxicityHigh FHMT0.9072
Tetrahymena Pyriformis ToxicityHigh TPT0.8663
Honey Bee ToxicityHigh HBT0.6665
BiodegradationReady biodegradable0.8936
Acute Oral ToxicityIII0.6904
Carcinogenicity (Three-class)Non-required0.7405

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0973LogS
Caco-2 Permeability0.0595LogPapp, cm/s
Rat Acute Toxicity1.8670LD50, mol/kg
Fish Toxicity1.3371pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6608pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link