Hydroxide (Predicted)

Basic Info

FADB-China IDP0298
Molecular NameHydroxide
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
SMILES[OH-]
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+0.5891
Caco-2 PermeabilityCaco2+0.7142
P-glycoprotein SubstrateNon-substrate0.8729
P-glycoprotein InhibitorNon-inhibitor0.9906
Non-inhibitor0.9840
Renal Organic Cation TransporterNon-inhibitor0.9307
Distribution
Subcellular localizationLysosome0.4553
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8203
CYP450 2D6 SubstrateNon-substrate0.9073
CYP450 3A4 SubstrateNon-substrate0.8306
CYP450 1A2 InhibitorNon-inhibitor0.8858
CYP450 2C9 InhibitorNon-inhibitor0.9574
CYP450 2D6 InhibitorNon-inhibitor0.9590
CYP450 2C19 InhibitorNon-inhibitor0.9610
CYP450 3A4 InhibitorNon-inhibitor0.9834
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9634
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9301
Non-inhibitor0.9744
AMES ToxicityNon AMES toxic0.9015
CarcinogensCarcinogens 0.6492
Fish ToxicityLow FHMT0.8556
Tetrahymena Pyriformis ToxicityLow TPT0.6856
Honey Bee ToxicityHigh HBT0.7868
BiodegradationReady biodegradable0.9026
Acute Oral ToxicityII0.4877
Carcinogenicity (Three-class)Non-required0.6386

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6120LogS
Caco-2 Permeability1.3774LogPapp, cm/s
Rat Acute Toxicity2.1688LD50, mol/kg
Fish Toxicity1.9709pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0884pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link