Mesalazine (Predicted)

Basic Info

FADB-China IDP1528
Molecular NameMesalazine
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7229
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNc1ccc(O)c(C(=O)O)c1
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-0.6168
Human Intestinal AbsorptionHIA+0.9471
Caco-2 PermeabilityCaco2-0.8829
P-glycoprotein SubstrateNon-substrate0.8186
P-glycoprotein InhibitorNon-inhibitor0.9850
Non-inhibitor0.9912
Renal Organic Cation TransporterNon-inhibitor0.9314
Distribution
Subcellular localizationMitochondria0.4737
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8284
CYP450 2D6 SubstrateNon-substrate0.8331
CYP450 3A4 SubstrateNon-substrate0.7636
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.8712
CYP450 2D6 InhibitorNon-inhibitor0.9744
CYP450 2C19 InhibitorInhibitor0.6752
CYP450 3A4 InhibitorNon-inhibitor0.6628
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9023
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9759
Non-inhibitor0.9715
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7922
Fish ToxicityHigh FHMT0.6063
Tetrahymena Pyriformis ToxicityLow TPT0.5987
Honey Bee ToxicityLow HBT0.5960
BiodegradationReady biodegradable0.6197
Acute Oral ToxicityIII0.7891
Carcinogenicity (Three-class)Non-required0.7499

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0808LogS
Caco-2 Permeability0.6449LogPapp, cm/s
Rat Acute Toxicity1.7065LD50, mol/kg
Fish Toxicity1.8888pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2479pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link