Gentisic acid (Predicted)

Basic Info

FADB-China IDP1530
Molecular NameGentisic acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8477
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)c1cc(O)ccc1O
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+0.6660
Human Intestinal AbsorptionHIA+0.9223
Caco-2 PermeabilityCaco2+0.7694
P-glycoprotein SubstrateNon-substrate0.7212
P-glycoprotein InhibitorNon-inhibitor0.9848
Non-inhibitor0.9937
Renal Organic Cation TransporterNon-inhibitor0.9221
Distribution
Subcellular localizationMitochondria0.8503
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7994
CYP450 2D6 SubstrateNon-substrate0.9202
CYP450 3A4 SubstrateNon-substrate0.7442
CYP450 1A2 InhibitorNon-inhibitor0.9258
CYP450 2C9 InhibitorNon-inhibitor0.7325
CYP450 2D6 InhibitorNon-inhibitor0.9698
CYP450 2C19 InhibitorNon-inhibitor0.7879
CYP450 3A4 InhibitorNon-inhibitor0.7558
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9648
Non-inhibitor0.9776
AMES ToxicityNon AMES toxic0.9896
CarcinogensNon-carcinogens0.8818
Fish ToxicityHigh FHMT0.7970
Tetrahymena Pyriformis ToxicityLow TPT0.6014
Honey Bee ToxicityHigh HBT0.7274
BiodegradationReady biodegradable0.8945
Acute Oral ToxicityIII0.6994
Carcinogenicity (Three-class)Non-required0.8144

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5654LogS
Caco-2 Permeability0.7140LogPapp, cm/s
Rat Acute Toxicity2.1788LD50, mol/kg
Fish Toxicity1.3829pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6310pIGC50, ug/L

References

TitleData Sources
Source , ToxinDB
PubChem LinkURL Link