Ferrous oxide (Predicted)

Basic Info

FADB-China IDP0554
Molecular NameFerrous oxide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESO.[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+0.9681
Human Intestinal AbsorptionHIA+0.9438
Caco-2 PermeabilityCaco2+0.7115
P-glycoprotein SubstrateNon-substrate0.8744
P-glycoprotein InhibitorNon-inhibitor0.9826
Non-inhibitor0.9840
Renal Organic Cation TransporterNon-inhibitor0.9245
Distribution
Subcellular localizationLysosome0.4716
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8203
CYP450 2D6 SubstrateNon-substrate0.9073
CYP450 3A4 SubstrateNon-substrate0.8296
CYP450 1A2 InhibitorNon-inhibitor0.8699
CYP450 2C9 InhibitorNon-inhibitor0.9561
CYP450 2D6 InhibitorNon-inhibitor0.9670
CYP450 2C19 InhibitorNon-inhibitor0.9546
CYP450 3A4 InhibitorNon-inhibitor0.9848
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9529
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9380
Non-inhibitor0.9748
AMES ToxicityNon AMES toxic0.8385
CarcinogensCarcinogens 0.6656
Fish ToxicityLow FHMT0.8632
Tetrahymena Pyriformis ToxicityLow TPT0.5096
Honey Bee ToxicityHigh HBT0.8011
BiodegradationReady biodegradable0.7273
Acute Oral ToxicityII0.4869
Carcinogenicity (Three-class)Non-required0.6304

ADMET -- Regression

Model Value Unit
Aqueous solubility0.5264LogS
Caco-2 Permeability1.3966LogPapp, cm/s
Rat Acute Toxicity2.1657LD50, mol/kg
Fish Toxicity1.9453pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9113pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link