Grepafloxacin (Predicted)

Basic Info

FADB-China IDP2087
Molecular NameGrepafloxacin
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5917
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8432
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
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-0.9855
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.8825
P-glycoprotein InhibitorNon-inhibitor0.9062
Non-inhibitor0.9228
Renal Organic Cation TransporterNon-inhibitor0.7877
Distribution
Subcellular localizationLysosome0.7088
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8299
CYP450 2D6 SubstrateNon-substrate0.9127
CYP450 3A4 SubstrateNon-substrate0.7079
CYP450 1A2 InhibitorNon-inhibitor0.8516
CYP450 2C9 InhibitorNon-inhibitor0.9197
CYP450 2D6 InhibitorNon-inhibitor0.9365
CYP450 2C19 InhibitorNon-inhibitor0.9064
CYP450 3A4 InhibitorNon-inhibitor0.8116
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7630
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9009
Non-inhibitor0.7785
AMES ToxicityAMES toxic0.7309
CarcinogensNon-carcinogens0.8042
Fish ToxicityHigh FHMT0.9982
Tetrahymena Pyriformis ToxicityHigh TPT0.9455
Honey Bee ToxicityLow HBT0.8865
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7809
Carcinogenicity (Three-class)Non-required0.6008

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4523LogS
Caco-2 Permeability0.8513LogPapp, cm/s
Rat Acute Toxicity2.0923LD50, mol/kg
Fish Toxicity1.2961pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5847pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link