Magaldrate (Predicted)

Basic Info

FADB-China IDP0270
Molecular NameMagaldrate
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.[Al].[Mg].[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+0.8853
Human Intestinal AbsorptionHIA+0.5753
Caco-2 PermeabilityCaco2+0.5377
P-glycoprotein SubstrateNon-substrate0.8493
P-glycoprotein InhibitorNon-inhibitor0.9875
Non-inhibitor0.9724
Renal Organic Cation TransporterNon-inhibitor0.9370
Distribution
Subcellular localizationMitochondria0.4840
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8271
CYP450 2D6 SubstrateNon-substrate0.8894
CYP450 3A4 SubstrateNon-substrate0.8105
CYP450 1A2 InhibitorNon-inhibitor0.8859
CYP450 2C9 InhibitorNon-inhibitor0.8932
CYP450 2D6 InhibitorNon-inhibitor0.9492
CYP450 2C19 InhibitorNon-inhibitor0.9310
CYP450 3A4 InhibitorNon-inhibitor0.9618
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9457
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9397
Non-inhibitor0.9679
AMES ToxicityNon AMES toxic0.7670
CarcinogensCarcinogens 0.6211
Fish ToxicityLow FHMT0.9395
Tetrahymena Pyriformis ToxicityLow TPT0.8085
Honey Bee ToxicityHigh HBT0.7000
BiodegradationReady biodegradable0.8605
Acute Oral ToxicityIII0.4528
Carcinogenicity (Three-class)Non-required0.6498

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2915LogS
Caco-2 Permeability1.1644LogPapp, cm/s
Rat Acute Toxicity2.0309LD50, mol/kg
Fish Toxicity2.4736pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9970pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link