Hexanedioic Acid, Polymer With 1,3-Butanediol (Predicted)

Basic Info

FADB-China IDP1695
Molecular NameHexanedioic Acid, Polymer With 1,3-Butanediol
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9375
Similarity (based on MCS)0.6250
2D StructureNo image
SMILESCC(O)CCO.O=C(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+0.8410
Human Intestinal AbsorptionHIA+0.8357
Caco-2 PermeabilityCaco2-0.6109
P-glycoprotein SubstrateNon-substrate0.5126
P-glycoprotein InhibitorNon-inhibitor0.9662
Non-inhibitor0.9194
Renal Organic Cation TransporterNon-inhibitor0.9147
Distribution
Subcellular localizationMitochondria0.8061
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7856
CYP450 2D6 SubstrateNon-substrate0.8705
CYP450 3A4 SubstrateNon-substrate0.6672
CYP450 1A2 InhibitorNon-inhibitor0.7493
CYP450 2C9 InhibitorNon-inhibitor0.8817
CYP450 2D6 InhibitorNon-inhibitor0.9174
CYP450 2C19 InhibitorNon-inhibitor0.9225
CYP450 3A4 InhibitorNon-inhibitor0.8640
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9672
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9557
Non-inhibitor0.9152
AMES ToxicityNon AMES toxic0.9414
CarcinogensNon-carcinogens0.8386
Fish ToxicityHigh FHMT0.5665
Tetrahymena Pyriformis ToxicityLow TPT0.9174
Honey Bee ToxicityHigh HBT0.6019
BiodegradationReady biodegradable0.9811
Acute Oral ToxicityIII0.5080
Carcinogenicity (Three-class)Non-required0.7866

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.6241LogS
Caco-2 Permeability0.3451LogPapp, cm/s
Rat Acute Toxicity1.1372LD50, mol/kg
Fish Toxicity2.5503pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5828pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link