Oxoadipic Acid (Predicted)

Basic Info

FADB-China IDP1758
Molecular NameOxoadipic Acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6129
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6429
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)CCCC(=O)C(=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+0.8548
Human Intestinal AbsorptionHIA+0.5552
Caco-2 PermeabilityCaco2-0.7596
P-glycoprotein SubstrateNon-substrate0.7148
P-glycoprotein InhibitorNon-inhibitor0.9645
Non-inhibitor0.8463
Renal Organic Cation TransporterNon-inhibitor0.9360
Distribution
Subcellular localizationMitochondria0.8424
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8498
CYP450 2D6 SubstrateNon-substrate0.9016
CYP450 3A4 SubstrateNon-substrate0.7087
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9612
CYP450 2D6 InhibitorNon-inhibitor0.9707
CYP450 2C19 InhibitorNon-inhibitor0.9708
CYP450 3A4 InhibitorNon-inhibitor0.9749
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9894
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9774
Non-inhibitor0.9541
AMES ToxicityNon AMES toxic0.8752
CarcinogensNon-carcinogens0.8462
Fish ToxicityLow FHMT0.6924
Tetrahymena Pyriformis ToxicityLow TPT0.9544
Honey Bee ToxicityHigh HBT0.6108
BiodegradationReady biodegradable0.9535
Acute Oral ToxicityIII0.6726
Carcinogenicity (Three-class)Non-required0.7526

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1696LogS
Caco-2 Permeability0.1485LogPapp, cm/s
Rat Acute Toxicity1.3416LD50, mol/kg
Fish Toxicity2.6034pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8719pIGC50, ug/L

References

TitleData Sources
Source , ToxinDB, T3DB
PubChem LinkURL Link