25037-32-5 (Predicted)

Basic Info

FADB-China IDP1671
Molecular Name25037-32-5
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6588
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.4000
2D StructureNo image
SMILESO=C(O)CCCCCCCCC(=O)O.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-0.5221
Human Intestinal AbsorptionHIA-0.6438
Caco-2 PermeabilityCaco2-0.7743
P-glycoprotein SubstrateNon-substrate0.6158
P-glycoprotein InhibitorNon-inhibitor0.9722
Non-inhibitor0.9500
Renal Organic Cation TransporterNon-inhibitor0.9231
Distribution
Subcellular localizationMitochondria0.8525
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8700
CYP450 2D6 SubstrateNon-substrate0.8756
CYP450 3A4 SubstrateNon-substrate0.7591
CYP450 1A2 InhibitorNon-inhibitor0.9069
CYP450 2C9 InhibitorNon-inhibitor0.9095
CYP450 2D6 InhibitorNon-inhibitor0.9674
CYP450 2C19 InhibitorNon-inhibitor0.9381
CYP450 3A4 InhibitorNon-inhibitor0.9403
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9939
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9568
Non-inhibitor0.8843
AMES ToxicityNon AMES toxic0.8933
CarcinogensNon-carcinogens0.8796
Fish ToxicityHigh FHMT0.8694
Tetrahymena Pyriformis ToxicityHigh TPT0.7915
Honey Bee ToxicityHigh HBT0.5478
BiodegradationReady biodegradable0.9145
Acute Oral ToxicityIII0.5789
Carcinogenicity (Three-class)Non-required0.7565

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3737LogS
Caco-2 Permeability-0.1148LogPapp, cm/s
Rat Acute Toxicity1.6137LD50, mol/kg
Fish Toxicity3.0625pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3078pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link