Grepafloxacin hydrochloride (Predicted)

Basic Info

FADB-China IDP2091
Molecular NameGrepafloxacin hydrochloride
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5848
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8432
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.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-0.9781
Human Intestinal AbsorptionHIA+0.9946
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.8741
P-glycoprotein InhibitorNon-inhibitor0.9237
Non-inhibitor0.9123
Renal Organic Cation TransporterNon-inhibitor0.7774
Distribution
Subcellular localizationLysosome0.7177
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7968
CYP450 2D6 SubstrateNon-substrate0.9007
CYP450 3A4 SubstrateNon-substrate0.6596
CYP450 1A2 InhibitorNon-inhibitor0.8263
CYP450 2C9 InhibitorNon-inhibitor0.9017
CYP450 2D6 InhibitorNon-inhibitor0.9162
CYP450 2C19 InhibitorNon-inhibitor0.8651
CYP450 3A4 InhibitorNon-inhibitor0.7757
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7521
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8538
Non-inhibitor0.7815
AMES ToxicityAMES toxic0.7030
CarcinogensNon-carcinogens0.7775
Fish ToxicityHigh FHMT0.9985
Tetrahymena Pyriformis ToxicityHigh TPT0.9604
Honey Bee ToxicityLow HBT0.8940
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7493
Carcinogenicity (Three-class)Non-required0.5803

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6388LogS
Caco-2 Permeability0.8690LogPapp, cm/s
Rat Acute Toxicity2.1808LD50, mol/kg
Fish Toxicity1.2658pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5959pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link