Gatifloxacin (Predicted)

Basic Info

FADB-China IDP2081
Molecular NameGatifloxacin
Basis for prediction Enoxacin
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
SMILESCOc1c(N2CCNC(C)C2)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-0.9869
Human Intestinal AbsorptionHIA+0.9279
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.9116
P-glycoprotein InhibitorNon-inhibitor0.7838
Non-inhibitor0.6997
Renal Organic Cation TransporterNon-inhibitor0.8040
Distribution
Subcellular localizationLysosome0.7100
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8257
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6231
CYP450 1A2 InhibitorNon-inhibitor0.8535
CYP450 2C9 InhibitorNon-inhibitor0.8479
CYP450 2D6 InhibitorNon-inhibitor0.9124
CYP450 2C19 InhibitorNon-inhibitor0.8598
CYP450 3A4 InhibitorNon-inhibitor0.8804
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7502
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8994
Non-inhibitor0.7207
AMES ToxicityAMES toxic0.6050
CarcinogensNon-carcinogens0.8678
Fish ToxicityHigh FHMT0.9976
Tetrahymena Pyriformis ToxicityHigh TPT0.9581
Honey Bee ToxicityLow HBT0.8627
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7413
Carcinogenicity (Three-class)Non-required0.6142

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3830LogS
Caco-2 Permeability0.5867LogPapp, cm/s
Rat Acute Toxicity2.3029LD50, mol/kg
Fish Toxicity1.2396pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6711pIGC50, ug/L

References

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