Heptanoic acid (Predicted)

Basic Info

FADB-China IDP1602
Molecular NameHeptanoic acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5862
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.7273
2D StructureNo image
SMILESCCCCCCC(=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+0.9488
Human Intestinal AbsorptionHIA+0.9888
Caco-2 PermeabilityCaco2+0.8326
P-glycoprotein SubstrateNon-substrate0.6321
P-glycoprotein InhibitorNon-inhibitor0.9598
Non-inhibitor0.9277
Renal Organic Cation TransporterNon-inhibitor0.9266
Distribution
Subcellular localizationMitochondria0.5152
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7886
CYP450 2D6 SubstrateNon-substrate0.8956
CYP450 3A4 SubstrateNon-substrate0.6982
CYP450 1A2 InhibitorInhibitor0.8326
CYP450 2C9 InhibitorNon-inhibitor0.8808
CYP450 2D6 InhibitorNon-inhibitor0.9554
CYP450 2C19 InhibitorNon-inhibitor0.9578
CYP450 3A4 InhibitorNon-inhibitor0.9484
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9322
Non-inhibitor0.8868
AMES ToxicityNon AMES toxic0.9865
CarcinogensNon-carcinogens0.6452
Fish ToxicityHigh FHMT0.9144
Tetrahymena Pyriformis ToxicityHigh TPT0.9990
Honey Bee ToxicityHigh HBT0.6691
BiodegradationReady biodegradable0.8795
Acute Oral ToxicityIV0.6378
Carcinogenicity (Three-class)Non-required0.7057

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5022LogS
Caco-2 Permeability1.3950LogPapp, cm/s
Rat Acute Toxicity1.3275LD50, mol/kg
Fish Toxicity1.8920pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3852pIGC50, ug/L

References

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