Trolamine salicylate (Predicted)

Basic Info

FADB-China IDP1519
Molecular NameTrolamine salicylate
Basis for prediction Salicylic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8743
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESO=C(O)c1ccccc1O.OCCN(CCO)CCO
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-0.8894
Human Intestinal AbsorptionHIA+0.6887
Caco-2 PermeabilityCaco2-0.6302
P-glycoprotein SubstrateSubstrate0.5934
P-glycoprotein InhibitorNon-inhibitor0.8724
Non-inhibitor0.7211
Renal Organic Cation TransporterNon-inhibitor0.6480
Distribution
Subcellular localizationMitochondria0.7945
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7865
CYP450 2D6 SubstrateNon-substrate0.8558
CYP450 3A4 SubstrateNon-substrate0.6222
CYP450 1A2 InhibitorNon-inhibitor0.6515
CYP450 2C9 InhibitorNon-inhibitor0.8492
CYP450 2D6 InhibitorNon-inhibitor0.5297
CYP450 2C19 InhibitorNon-inhibitor0.9349
CYP450 3A4 InhibitorNon-inhibitor0.8979
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8955
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5231
Non-inhibitor0.7896
AMES ToxicityNon AMES toxic0.7150
CarcinogensNon-carcinogens0.9056
Fish ToxicityHigh FHMT0.6004
Tetrahymena Pyriformis ToxicityLow TPT0.6840
Honey Bee ToxicityLow HBT0.6396
BiodegradationReady biodegradable0.5644
Acute Oral ToxicityIII0.6688
Carcinogenicity (Three-class)Non-required0.7367

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6151LogS
Caco-2 Permeability0.3919LogPapp, cm/s
Rat Acute Toxicity2.1032LD50, mol/kg
Fish Toxicity2.1850pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4426pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link