Ofloxacin (Predicted)

Basic Info

FADB-China IDP2093
Molecular NameOfloxacin
Basis for prediction Gatifloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5698
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9195
Similarity (based on MCS)0.6562
2D StructureNo image
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
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-0.9659
Human Intestinal AbsorptionHIA+0.9545
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.7862
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.7489
Distribution
Subcellular localizationLysosome0.7248
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8468
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6386
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9268
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7726
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8402
Non-inhibitor0.8660
AMES ToxicityAMES toxic0.7844
CarcinogensNon-carcinogens0.9033
Fish ToxicityHigh FHMT0.9975
Tetrahymena Pyriformis ToxicityHigh TPT0.9407
Honey Bee ToxicityLow HBT0.8853
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7916
Carcinogenicity (Three-class)Non-required0.6211

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5105LogS
Caco-2 Permeability1.1297LogPapp, cm/s
Rat Acute Toxicity2.1639LD50, mol/kg
Fish Toxicity1.0677pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6862pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals,
PubChem LinkURL Link