Nonanedioic acid (Predicted)

Basic Info

FADB-China IDP1601
Molecular NameNonanedioic acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7778
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.5333
2D StructureNo image
SMILESO=C(O)CCCCCCCC(=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+0.7397
Human Intestinal AbsorptionHIA+0.5731
Caco-2 PermeabilityCaco2-0.6412
P-glycoprotein SubstrateNon-substrate0.6969
P-glycoprotein InhibitorNon-inhibitor0.9845
Non-inhibitor0.9229
Renal Organic Cation TransporterNon-inhibitor0.9359
Distribution
Subcellular localizationMitochondria0.8984
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8447
CYP450 2D6 SubstrateNon-substrate0.9050
CYP450 3A4 SubstrateNon-substrate0.7534
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9390
CYP450 2D6 InhibitorNon-inhibitor0.9729
CYP450 2C19 InhibitorNon-inhibitor0.9762
CYP450 3A4 InhibitorNon-inhibitor0.9600
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9927
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9348
Non-inhibitor0.9602
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8382
Fish ToxicityHigh FHMT0.8783
Tetrahymena Pyriformis ToxicityHigh TPT0.6559
Honey Bee ToxicityHigh HBT0.6229
BiodegradationReady biodegradable0.8506
Acute Oral ToxicityIV0.6448
Carcinogenicity (Three-class)Non-required0.7514

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8273LogS
Caco-2 Permeability0.3625LogPapp, cm/s
Rat Acute Toxicity1.3577LD50, mol/kg
Fish Toxicity2.3886pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3850pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals
PubChem LinkURL Link