97621-66-4 (Predicted)

Basic Info

FADB-China IDP1696
Molecular Name97621-66-4
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6977
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9375
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESO=C(O)CCCCC(=O)O.OCCCCO.OCCO
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+0.5842
Human Intestinal AbsorptionHIA-0.6819
Caco-2 PermeabilityCaco2-0.7872
P-glycoprotein SubstrateNon-substrate0.5938
P-glycoprotein InhibitorNon-inhibitor0.9734
Non-inhibitor0.9713
Renal Organic Cation TransporterNon-inhibitor0.9337
Distribution
Subcellular localizationMitochondria0.8235
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8595
CYP450 2D6 SubstrateNon-substrate0.8793
CYP450 3A4 SubstrateNon-substrate0.7581
CYP450 1A2 InhibitorNon-inhibitor0.8800
CYP450 2C9 InhibitorNon-inhibitor0.9168
CYP450 2D6 InhibitorNon-inhibitor0.9674
CYP450 2C19 InhibitorNon-inhibitor0.9403
CYP450 3A4 InhibitorNon-inhibitor0.9416
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9918
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9708
Non-inhibitor0.8986
AMES ToxicityNon AMES toxic0.8956
CarcinogensNon-carcinogens0.8771
Fish ToxicityHigh FHMT0.7107
Tetrahymena Pyriformis ToxicityLow TPT0.8588
Honey Bee ToxicityHigh HBT0.5356
BiodegradationReady biodegradable0.9307
Acute Oral ToxicityIII0.5605
Carcinogenicity (Three-class)Non-required0.7407

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5392LogS
Caco-2 Permeability-0.0861LogPapp, cm/s
Rat Acute Toxicity1.6688LD50, mol/kg
Fish Toxicity3.0722pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8115pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link