Decanedioic acid, polymer with 1,6-hexanediol (Predicted)

Basic Info

FADB-China IDP1746
Molecular NameDecanedioic acid, polymer with 1,6-hexanediol
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5490
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8958
Similarity (based on MCS)0.3333
2D StructureNo image
SMILESO=C(O)CCCCCCCCC(=O)O.OCCCCCCO
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+0.6196
Human Intestinal AbsorptionHIA+0.6091
Caco-2 PermeabilityCaco2-0.6654
P-glycoprotein SubstrateNon-substrate0.6732
P-glycoprotein InhibitorNon-inhibitor0.9740
Non-inhibitor0.9240
Renal Organic Cation TransporterNon-inhibitor0.8976
Distribution
Subcellular localizationMitochondria0.8646
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8552
CYP450 2D6 SubstrateNon-substrate0.8906
CYP450 3A4 SubstrateNon-substrate0.7737
CYP450 1A2 InhibitorNon-inhibitor0.9397
CYP450 2C9 InhibitorNon-inhibitor0.9358
CYP450 2D6 InhibitorNon-inhibitor0.9669
CYP450 2C19 InhibitorNon-inhibitor0.9581
CYP450 3A4 InhibitorNon-inhibitor0.9385
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9887
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9211
Non-inhibitor0.9280
AMES ToxicityNon AMES toxic0.9224
CarcinogensNon-carcinogens0.8384
Fish ToxicityHigh FHMT0.7317
Tetrahymena Pyriformis ToxicityHigh TPT0.5413
Honey Bee ToxicityHigh HBT0.6009
BiodegradationReady biodegradable0.9229
Acute Oral ToxicityIII0.6695
Carcinogenicity (Three-class)Non-required0.7470

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5467LogS
Caco-2 Permeability0.4189LogPapp, cm/s
Rat Acute Toxicity1.6173LD50, mol/kg
Fish Toxicity2.8978pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1936pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link