G418 (Predicted)

Basic Info

FADB-China IDP2639
Molecular NameG418
Basis for prediction Gentamicin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7545
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9397
Similarity (based on MCS)0.8611
2D StructureNo image
SMILESCNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O
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-0.9911
Human Intestinal AbsorptionHIA-0.9308
Caco-2 PermeabilityCaco2-0.7061
P-glycoprotein SubstrateSubstrate0.6041
P-glycoprotein InhibitorNon-inhibitor0.6588
Non-inhibitor0.9628
Renal Organic Cation TransporterNon-inhibitor0.9159
Distribution
Subcellular localizationLysosome0.7197
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8212
CYP450 2D6 SubstrateNon-substrate0.8552
CYP450 3A4 SubstrateSubstrate0.5694
CYP450 1A2 InhibitorNon-inhibitor0.9021
CYP450 2C9 InhibitorNon-inhibitor0.9028
CYP450 2D6 InhibitorNon-inhibitor0.9290
CYP450 2C19 InhibitorNon-inhibitor0.9209
CYP450 3A4 InhibitorNon-inhibitor0.9578
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9114
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9973
Non-inhibitor0.9179
AMES ToxicityNon AMES toxic0.6652
CarcinogensNon-carcinogens0.9575
Fish ToxicityLow FHMT0.9556
Tetrahymena Pyriformis ToxicityHigh TPT0.8759
Honey Bee ToxicityLow HBT0.5839
BiodegradationNot ready biodegradable0.9789
Acute Oral ToxicityIII0.6269
Carcinogenicity (Three-class)Non-required0.5500

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0462LogS
Caco-2 Permeability0.0051LogPapp, cm/s
Rat Acute Toxicity1.9026LD50, mol/kg
Fish Toxicity1.9439pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2567pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug
PubChem LinkURL Link