Hexanedioic acid, monomethyl ester (Predicted)

Basic Info

FADB-China IDP1764
Molecular NameHexanedioic acid, monomethyl ester
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7188
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7377
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCOC(=O)CCCCC(=O)O
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+0.9346
Human Intestinal AbsorptionHIA+0.5227
Caco-2 PermeabilityCaco2+0.5098
P-glycoprotein SubstrateNon-substrate0.5588
P-glycoprotein InhibitorNon-inhibitor0.9269
Non-inhibitor0.8364
Renal Organic Cation TransporterNon-inhibitor0.9120
Distribution
Subcellular localizationMitochondria0.8523
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7688
CYP450 2D6 SubstrateNon-substrate0.8984
CYP450 3A4 SubstrateNon-substrate0.6422
CYP450 1A2 InhibitorNon-inhibitor0.8671
CYP450 2C9 InhibitorNon-inhibitor0.9297
CYP450 2D6 InhibitorNon-inhibitor0.9644
CYP450 2C19 InhibitorNon-inhibitor0.9534
CYP450 3A4 InhibitorNon-inhibitor0.9623
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9824
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9527
Non-inhibitor0.9282
AMES ToxicityNon AMES toxic0.9136
CarcinogensNon-carcinogens0.8455
Fish ToxicityHigh FHMT0.7883
Tetrahymena Pyriformis ToxicityHigh TPT0.8146
Honey Bee ToxicityHigh HBT0.6661
BiodegradationReady biodegradable0.8333
Acute Oral ToxicityIII0.6661
Carcinogenicity (Three-class)Non-required0.7701

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8755LogS
Caco-2 Permeability0.5203LogPapp, cm/s
Rat Acute Toxicity1.5831LD50, mol/kg
Fish Toxicity2.3051pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0716pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link