Aminosalicylic Acid (Predicted)

Basic Info

FADB-China IDP1525
Molecular NameAminosalicylic Acid
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7591
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNc1ccc(C(=O)O)c(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-0.7101
Human Intestinal AbsorptionHIA+0.9356
Caco-2 PermeabilityCaco2-0.8520
P-glycoprotein SubstrateNon-substrate0.8405
P-glycoprotein InhibitorNon-inhibitor0.9777
Non-inhibitor0.9905
Renal Organic Cation TransporterNon-inhibitor0.9337
Distribution
Subcellular localizationMitochondria0.6152
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8174
CYP450 2D6 SubstrateNon-substrate0.8358
CYP450 3A4 SubstrateNon-substrate0.7782
CYP450 1A2 InhibitorNon-inhibitor0.8645
CYP450 2C9 InhibitorNon-inhibitor0.8281
CYP450 2D6 InhibitorNon-inhibitor0.9627
CYP450 2C19 InhibitorInhibitor0.5778
CYP450 3A4 InhibitorNon-inhibitor0.7324
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9157
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9689
Non-inhibitor0.9676
AMES ToxicityNon AMES toxic0.9388
CarcinogensNon-carcinogens0.8045
Fish ToxicityHigh FHMT0.7863
Tetrahymena Pyriformis ToxicityLow TPT0.6453
Honey Bee ToxicityLow HBT0.6131
BiodegradationReady biodegradable0.6246
Acute Oral ToxicityIII0.8063
Carcinogenicity (Three-class)Non-required0.7288

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3899LogS
Caco-2 Permeability0.7156LogPapp, cm/s
Rat Acute Toxicity1.5761LD50, mol/kg
Fish Toxicity1.7494pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4800pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB,
PubChem LinkURL Link