Moxifloxacin (Predicted)

Basic Info

FADB-China IDP2080
Molecular NameMoxifloxacin
Basis for prediction Enoxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5079
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8752
Similarity (based on MCS)0.4103
2D StructureNo image
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
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-0.9597
Human Intestinal AbsorptionHIA+0.9794
Caco-2 PermeabilityCaco2-0.6093
P-glycoprotein SubstrateSubstrate0.8607
P-glycoprotein InhibitorNon-inhibitor0.7564
Non-inhibitor0.7181
Renal Organic Cation TransporterNon-inhibitor0.7318
Distribution
Subcellular localizationLysosome0.4682
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8018
CYP450 2D6 SubstrateNon-substrate0.8247
CYP450 3A4 SubstrateNon-substrate0.5756
CYP450 1A2 InhibitorNon-inhibitor0.7417
CYP450 2C9 InhibitorNon-inhibitor0.7735
CYP450 2D6 InhibitorNon-inhibitor0.8359
CYP450 2C19 InhibitorNon-inhibitor0.7401
CYP450 3A4 InhibitorNon-inhibitor0.8811
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5536
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8092
Non-inhibitor0.6461
AMES ToxicityAMES toxic0.6227
CarcinogensNon-carcinogens0.9038
Fish ToxicityHigh FHMT0.9978
Tetrahymena Pyriformis ToxicityHigh TPT0.9459
Honey Bee ToxicityLow HBT0.8500
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7179
Carcinogenicity (Three-class)Non-required0.6033

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0793LogS
Caco-2 Permeability0.7706LogPapp, cm/s
Rat Acute Toxicity2.3267LD50, mol/kg
Fish Toxicity1.2122pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6065pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug,
PubChem LinkURL Link