Iron Octanoate (Predicted)

Basic Info

FADB-China IDP1646
Molecular NameIron Octanoate
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3438
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.6154
2D StructureNo image
SMILESCCCCCCCC(=O)[O-].[Fe]
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+0.9733
Human Intestinal AbsorptionHIA+0.9601
Caco-2 PermeabilityCaco2+0.7678
P-glycoprotein SubstrateNon-substrate0.7508
P-glycoprotein InhibitorNon-inhibitor0.9694
Non-inhibitor0.9529
Renal Organic Cation TransporterNon-inhibitor0.9165
Distribution
Subcellular localizationPlasma membrane0.5815
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8259
CYP450 2D6 SubstrateNon-substrate0.8816
CYP450 3A4 SubstrateNon-substrate0.7086
CYP450 1A2 InhibitorInhibitor0.6209
CYP450 2C9 InhibitorNon-inhibitor0.8936
CYP450 2D6 InhibitorNon-inhibitor0.9367
CYP450 2C19 InhibitorNon-inhibitor0.9283
CYP450 3A4 InhibitorNon-inhibitor0.9709
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9424
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8596
Non-inhibitor0.9129
AMES ToxicityNon AMES toxic0.9785
CarcinogensNon-carcinogens0.5055
Fish ToxicityHigh FHMT0.9205
Tetrahymena Pyriformis ToxicityHigh TPT0.8930
Honey Bee ToxicityHigh HBT0.6747
BiodegradationReady biodegradable0.9697
Acute Oral ToxicityIII0.7683
Carcinogenicity (Three-class)Non-required0.6955

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2728LogS
Caco-2 Permeability1.2456LogPapp, cm/s
Rat Acute Toxicity1.6734LD50, mol/kg
Fish Toxicity0.9658pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0816pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link