Salicylic acid (Predicted)

Basic Info

FADB-China IDP1175
Molecular NameSalicylic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5763
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6286
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccccc1O
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+0.6165
Human Intestinal AbsorptionHIA+0.9756
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateNon-substrate0.7340
P-glycoprotein InhibitorNon-inhibitor0.9815
Non-inhibitor0.9937
Renal Organic Cation TransporterNon-inhibitor0.9167
Distribution
Subcellular localizationMitochondria0.8764
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7962
CYP450 2D6 SubstrateNon-substrate0.9233
CYP450 3A4 SubstrateNon-substrate0.7660
CYP450 1A2 InhibitorNon-inhibitor0.9517
CYP450 2C9 InhibitorNon-inhibitor0.7984
CYP450 2D6 InhibitorNon-inhibitor0.9659
CYP450 2C19 InhibitorNon-inhibitor0.7644
CYP450 3A4 InhibitorNon-inhibitor0.8675
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8525
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9631
Non-inhibitor0.9734
AMES ToxicityNon AMES toxic0.9829
CarcinogensNon-carcinogens0.8627
Fish ToxicityHigh FHMT0.7460
Tetrahymena Pyriformis ToxicityLow TPT0.7307
Honey Bee ToxicityHigh HBT0.7317
BiodegradationReady biodegradable0.8086
Acute Oral ToxicityIII0.7939
Carcinogenicity (Three-class)Non-required0.7871

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6128LogS
Caco-2 Permeability1.0291LogPapp, cm/s
Rat Acute Toxicity2.2160LD50, mol/kg
Fish Toxicity1.9177pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3852pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, ToxCast & Tox21 Chemicals, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB
PubChem LinkURL Link