Glycodiazine (Predicted)

Basic Info

FADB-China IDP2151
Molecular NameGlycodiazine
Basis for prediction Sulfameter
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6324
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8535
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESCOCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
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+0.7927
Human Intestinal AbsorptionHIA+0.9892
Caco-2 PermeabilityCaco2-0.6157
P-glycoprotein SubstrateNon-substrate0.6453
P-glycoprotein InhibitorNon-inhibitor0.5185
Non-inhibitor0.7509
Renal Organic Cation TransporterNon-inhibitor0.6957
Distribution
Subcellular localizationMitochondria0.4653
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6516
CYP450 2D6 SubstrateNon-substrate0.8178
CYP450 3A4 SubstrateSubstrate0.5243
CYP450 1A2 InhibitorNon-inhibitor0.5153
CYP450 2C9 InhibitorInhibitor0.5078
CYP450 2D6 InhibitorNon-inhibitor0.8897
CYP450 2C19 InhibitorNon-inhibitor0.5140
CYP450 3A4 InhibitorNon-inhibitor0.6157
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5638
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6503
Non-inhibitor0.5704
AMES ToxicityNon AMES toxic0.6181
CarcinogensNon-carcinogens0.8573
Fish ToxicityHigh FHMT0.5595
Tetrahymena Pyriformis ToxicityHigh TPT0.7002
Honey Bee ToxicityLow HBT0.7440
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7910
Carcinogenicity (Three-class)Non-required0.5205

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2586LogS
Caco-2 Permeability0.6250LogPapp, cm/s
Rat Acute Toxicity2.0305LD50, mol/kg
Fish Toxicity1.4751pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4144pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link