Caproic acid (Predicted)

Basic Info

FADB-China IDP1605
Molecular NameCaproic acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6296
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+0.9657
Human Intestinal AbsorptionHIA+0.9867
Caco-2 PermeabilityCaco2+0.8092
P-glycoprotein SubstrateNon-substrate0.6103
P-glycoprotein InhibitorNon-inhibitor0.9618
Non-inhibitor0.9651
Renal Organic Cation TransporterNon-inhibitor0.9360
Distribution
Subcellular localizationMitochondria0.5379
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7728
CYP450 2D6 SubstrateNon-substrate0.8966
CYP450 3A4 SubstrateNon-substrate0.6955
CYP450 1A2 InhibitorInhibitor0.8055
CYP450 2C9 InhibitorNon-inhibitor0.8977
CYP450 2D6 InhibitorNon-inhibitor0.9504
CYP450 2C19 InhibitorNon-inhibitor0.9474
CYP450 3A4 InhibitorNon-inhibitor0.9531
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9587
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9515
Non-inhibitor0.8971
AMES ToxicityNon AMES toxic0.9850
CarcinogensNon-carcinogens0.6359
Fish ToxicityHigh FHMT0.7928
Tetrahymena Pyriformis ToxicityHigh TPT0.9766
Honey Bee ToxicityHigh HBT0.6652
BiodegradationReady biodegradable0.8962
Acute Oral ToxicityIII0.8226
Carcinogenicity (Three-class)Non-required0.6773

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0177LogS
Caco-2 Permeability1.4589LogPapp, cm/s
Rat Acute Toxicity1.6604LD50, mol/kg
Fish Toxicity2.6304pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3351pIGC50, ug/L

References

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