Lomefloxacin hydrochloride (Predicted)

Basic Info

FADB-China IDP2077
Molecular NameLomefloxacin hydrochloride
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8576
Similarity (based on MCS)0.8519
2D StructureNo image
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.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-0.9788
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2-0.5347
P-glycoprotein SubstrateSubstrate0.8878
P-glycoprotein InhibitorNon-inhibitor0.8929
Non-inhibitor0.8148
Renal Organic Cation TransporterNon-inhibitor0.7828
Distribution
Subcellular localizationLysosome0.6485
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8304
CYP450 2D6 SubstrateNon-substrate0.8990
CYP450 3A4 SubstrateNon-substrate0.6834
CYP450 1A2 InhibitorNon-inhibitor0.8733
CYP450 2C9 InhibitorNon-inhibitor0.9159
CYP450 2D6 InhibitorNon-inhibitor0.8940
CYP450 2C19 InhibitorNon-inhibitor0.8632
CYP450 3A4 InhibitorNon-inhibitor0.8080
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6152
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7559
Non-inhibitor0.6460
AMES ToxicityAMES toxic0.8850
CarcinogensNon-carcinogens0.7413
Fish ToxicityHigh FHMT0.9992
Tetrahymena Pyriformis ToxicityHigh TPT0.9836
Honey Bee ToxicityLow HBT0.8952
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7433
Carcinogenicity (Three-class)Non-required0.5967

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9498LogS
Caco-2 Permeability0.7057LogPapp, cm/s
Rat Acute Toxicity2.1107LD50, mol/kg
Fish Toxicity1.1862pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6480pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link