Hexanedioic Acid, Polymer With 1,2-Propanediol (Predicted)

Basic Info

FADB-China IDP1672
Molecular NameHexanedioic Acid, Polymer With 1,2-Propanediol
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8451
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9574
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCC(O)CO.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+0.6903
Human Intestinal AbsorptionHIA+0.7413
Caco-2 PermeabilityCaco2-0.7476
P-glycoprotein SubstrateNon-substrate0.5306
P-glycoprotein InhibitorNon-inhibitor0.9533
Non-inhibitor0.9220
Renal Organic Cation TransporterNon-inhibitor0.9414
Distribution
Subcellular localizationMitochondria0.8615
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8213
CYP450 2D6 SubstrateNon-substrate0.8714
CYP450 3A4 SubstrateNon-substrate0.6596
CYP450 1A2 InhibitorNon-inhibitor0.8313
CYP450 2C9 InhibitorNon-inhibitor0.8993
CYP450 2D6 InhibitorNon-inhibitor0.9532
CYP450 2C19 InhibitorNon-inhibitor0.9256
CYP450 3A4 InhibitorNon-inhibitor0.9227
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9876
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9710
Non-inhibitor0.8664
AMES ToxicityNon AMES toxic0.9468
CarcinogensNon-carcinogens0.8642
Fish ToxicityHigh FHMT0.6212
Tetrahymena Pyriformis ToxicityLow TPT0.8395
Honey Bee ToxicityHigh HBT0.5275
BiodegradationReady biodegradable0.9863
Acute Oral ToxicityIII0.4938
Carcinogenicity (Three-class)Non-required0.7834

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7195LogS
Caco-2 Permeability0.0036LogPapp, cm/s
Rat Acute Toxicity1.2410LD50, mol/kg
Fish Toxicity2.9784pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.3591pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link