Hexanedioic Acid, Polymer With 1,4-Butanediol (Predicted)

Basic Info

FADB-China IDP1670
Molecular NameHexanedioic Acid, Polymer With 1,4-Butanediol
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7792
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9574
Similarity (based on MCS)0.6250
2D StructureNo image
SMILESO=C(O)CCCCC(=O)O.OCCCCO
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+0.7282
Human Intestinal AbsorptionHIA+0.5685
Caco-2 PermeabilityCaco2-0.6664
P-glycoprotein SubstrateNon-substrate0.6539
P-glycoprotein InhibitorNon-inhibitor0.9756
Non-inhibitor0.9588
Renal Organic Cation TransporterNon-inhibitor0.9112
Distribution
Subcellular localizationMitochondria0.8427
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8437
CYP450 2D6 SubstrateNon-substrate0.8941
CYP450 3A4 SubstrateNon-substrate0.7725
CYP450 1A2 InhibitorNon-inhibitor0.9190
CYP450 2C9 InhibitorNon-inhibitor0.9435
CYP450 2D6 InhibitorNon-inhibitor0.9666
CYP450 2C19 InhibitorNon-inhibitor0.9549
CYP450 3A4 InhibitorNon-inhibitor0.9408
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9849
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9431
Non-inhibitor0.9354
AMES ToxicityNon AMES toxic0.9274
CarcinogensNon-carcinogens0.8328
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityLow TPT0.9624
Honey Bee ToxicityHigh HBT0.5899
BiodegradationReady biodegradable0.9367
Acute Oral ToxicityIII0.6609
Carcinogenicity (Three-class)Non-required0.7265

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.6219LogS
Caco-2 Permeability0.4727LogPapp, cm/s
Rat Acute Toxicity1.7521LD50, mol/kg
Fish Toxicity2.9648pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6411pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link