Balofloxacin (Predicted)

Basic Info

FADB-China IDP2084
Molecular NameBalofloxacin
Basis for prediction Enoxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5464
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9043
Similarity (based on MCS)0.4211
2D StructureNo image
SMILESCNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
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-0.9860
Human Intestinal AbsorptionHIA+0.8889
Caco-2 PermeabilityCaco2+0.6328
P-glycoprotein SubstrateSubstrate0.9161
P-glycoprotein InhibitorNon-inhibitor0.6815
Non-inhibitor0.6537
Renal Organic Cation TransporterNon-inhibitor0.7803
Distribution
Subcellular localizationLysosome0.5285
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8482
CYP450 2D6 SubstrateNon-substrate0.8712
CYP450 3A4 SubstrateNon-substrate0.5646
CYP450 1A2 InhibitorNon-inhibitor0.8437
CYP450 2C9 InhibitorNon-inhibitor0.8334
CYP450 2D6 InhibitorNon-inhibitor0.8856
CYP450 2C19 InhibitorNon-inhibitor0.8115
CYP450 3A4 InhibitorNon-inhibitor0.9055
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7912
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9150
Non-inhibitor0.6127
AMES ToxicityAMES toxic0.5097
CarcinogensNon-carcinogens0.9137
Fish ToxicityHigh FHMT0.9970
Tetrahymena Pyriformis ToxicityHigh TPT0.9685
Honey Bee ToxicityLow HBT0.8599
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7112
Carcinogenicity (Three-class)Non-required0.6159

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4004LogS
Caco-2 Permeability0.7375LogPapp, cm/s
Rat Acute Toxicity2.3328LD50, mol/kg
Fish Toxicity1.2281pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6512pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link