Moxifloxacin hydrochloride (Predicted)

Basic Info

FADB-China IDP2083
Molecular NameMoxifloxacin hydrochloride
Basis for prediction Enoxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5026
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8752
Similarity (based on MCS)0.4000
2D StructureNo image
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
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-0.9404
Human Intestinal AbsorptionHIA+0.9902
Caco-2 PermeabilityCaco2-0.6004
P-glycoprotein SubstrateSubstrate0.8511
P-glycoprotein InhibitorNon-inhibitor0.7976
Non-inhibitor0.7103
Renal Organic Cation TransporterNon-inhibitor0.7207
Distribution
Subcellular localizationLysosome0.4855
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7648
CYP450 2D6 SubstrateNon-substrate0.8214
CYP450 3A4 SubstrateNon-substrate0.5318
CYP450 1A2 InhibitorNon-inhibitor0.7001
CYP450 2C9 InhibitorNon-inhibitor0.7391
CYP450 2D6 InhibitorNon-inhibitor0.8162
CYP450 2C19 InhibitorNon-inhibitor0.6662
CYP450 3A4 InhibitorNon-inhibitor0.8186
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5492
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7309
Non-inhibitor0.6389
AMES ToxicityAMES toxic0.6049
CarcinogensNon-carcinogens0.8869
Fish ToxicityHigh FHMT0.9982
Tetrahymena Pyriformis ToxicityHigh TPT0.9620
Honey Bee ToxicityLow HBT0.8580
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6900
Carcinogenicity (Three-class)Non-required0.5817

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2766LogS
Caco-2 Permeability0.7908LogPapp, cm/s
Rat Acute Toxicity2.4005LD50, mol/kg
Fish Toxicity1.1809pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6259pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link