Hexanoate (Predicted)

Basic Info

FADB-China IDP1622
Molecular NameHexanoate
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4074
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9111
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCCCCCC(=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+0.9821
Human Intestinal AbsorptionHIA+0.9532
Caco-2 PermeabilityCaco2+0.7894
P-glycoprotein SubstrateNon-substrate0.7278
P-glycoprotein InhibitorNon-inhibitor0.9737
Non-inhibitor0.9794
Renal Organic Cation TransporterNon-inhibitor0.9278
Distribution
Subcellular localizationPlasma membrane0.5164
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8124
CYP450 2D6 SubstrateNon-substrate0.8920
CYP450 3A4 SubstrateNon-substrate0.7109
CYP450 1A2 InhibitorInhibitor0.6447
CYP450 2C9 InhibitorNon-inhibitor0.9160
CYP450 2D6 InhibitorNon-inhibitor0.9387
CYP450 2C19 InhibitorNon-inhibitor0.9335
CYP450 3A4 InhibitorNon-inhibitor0.9778
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9408
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9007
Non-inhibitor0.9234
AMES ToxicityNon AMES toxic0.9863
CarcinogensCarcinogens 0.5208
Fish ToxicityHigh FHMT0.8058
Tetrahymena Pyriformis ToxicityLow TPT0.7478
Honey Bee ToxicityHigh HBT0.6796
BiodegradationReady biodegradable0.9752
Acute Oral ToxicityIII0.8736
Carcinogenicity (Three-class)Non-required0.6618

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9408LogS
Caco-2 Permeability1.3729LogPapp, cm/s
Rat Acute Toxicity1.5712LD50, mol/kg
Fish Toxicity1.7146pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7903pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link