Aminoadipic Acid (Predicted)

Basic Info

FADB-China IDP1760
Molecular NameAminoadipic Acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5806
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6164
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNC(CCCC(=O)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+0.6942
Human Intestinal AbsorptionHIA-0.6118
Caco-2 PermeabilityCaco2-0.8531
P-glycoprotein SubstrateNon-substrate0.7026
P-glycoprotein InhibitorNon-inhibitor0.9815
Non-inhibitor0.9899
Renal Organic Cation TransporterNon-inhibitor0.9437
Distribution
Subcellular localizationMitochondria0.4836
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8516
CYP450 2D6 SubstrateNon-substrate0.8559
CYP450 3A4 SubstrateNon-substrate0.7550
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9724
CYP450 2D6 InhibitorNon-inhibitor0.9583
CYP450 2C19 InhibitorNon-inhibitor0.9729
CYP450 3A4 InhibitorNon-inhibitor0.9306
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9966
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9761
Non-inhibitor0.9798
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9232
Fish ToxicityLow FHMT0.6253
Tetrahymena Pyriformis ToxicityLow TPT0.9943
Honey Bee ToxicityLow HBT0.6899
BiodegradationReady biodegradable0.9051
Acute Oral ToxicityIV0.6349
Carcinogenicity (Three-class)Non-required0.7171

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.4672LogS
Caco-2 Permeability-0.4186LogPapp, cm/s
Rat Acute Toxicity0.7222LD50, mol/kg
Fish Toxicity2.5600pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9072pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link