2-Hydroxyadipic Acid (Predicted)

Basic Info

FADB-China IDP1759
Molecular Name2-Hydroxyadipic Acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5806
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6618
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+0.7824
Human Intestinal AbsorptionHIA-0.6577
Caco-2 PermeabilityCaco2-0.8415
P-glycoprotein SubstrateNon-substrate0.6739
P-glycoprotein InhibitorNon-inhibitor0.9721
Non-inhibitor0.9352
Renal Organic Cation TransporterNon-inhibitor0.9485
Distribution
Subcellular localizationMitochondria0.8239
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8568
CYP450 2D6 SubstrateNon-substrate0.8959
CYP450 3A4 SubstrateNon-substrate0.7046
CYP450 1A2 InhibitorNon-inhibitor0.8909
CYP450 2C9 InhibitorNon-inhibitor0.9547
CYP450 2D6 InhibitorNon-inhibitor0.9668
CYP450 2C19 InhibitorNon-inhibitor0.9658
CYP450 3A4 InhibitorNon-inhibitor0.9612
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9931
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9758
Non-inhibitor0.9414
AMES ToxicityNon AMES toxic0.8727
CarcinogensNon-carcinogens0.8749
Fish ToxicityHigh FHMT0.5323
Tetrahymena Pyriformis ToxicityLow TPT0.8886
Honey Bee ToxicityHigh HBT0.5875
BiodegradationReady biodegradable0.9644
Acute Oral ToxicityIII0.6131
Carcinogenicity (Three-class)Non-required0.7568

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.2630LogS
Caco-2 Permeability-0.2966LogPapp, cm/s
Rat Acute Toxicity1.3074LD50, mol/kg
Fish Toxicity2.4525pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0234pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link