Flucloxacillin (Predicted)

Basic Info

FADB-China IDP2196
Molecular NameFlucloxacillin
Basis for prediction Cloxacillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8182
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9480
Similarity (based on MCS)0.9667
2D StructureNo image
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
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-0.9862
Human Intestinal AbsorptionHIA+0.9157
Caco-2 PermeabilityCaco2-0.8734
P-glycoprotein SubstrateNon-substrate0.6184
P-glycoprotein InhibitorNon-inhibitor0.8765
Non-inhibitor0.9438
Renal Organic Cation TransporterNon-inhibitor0.9650
Distribution
Subcellular localizationLysosome0.4630
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8279
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6012
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9260
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9997
Non-inhibitor0.8323
AMES ToxicityNon AMES toxic0.6791
CarcinogensCarcinogens 0.5695
Fish ToxicityHigh FHMT0.9926
Tetrahymena Pyriformis ToxicityHigh TPT0.9339
Honey Bee ToxicityLow HBT0.7917
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.4761
Carcinogenicity (Three-class)Non-required0.5678

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6534LogS
Caco-2 Permeability0.5250LogPapp, cm/s
Rat Acute Toxicity2.0834LD50, mol/kg
Fish Toxicity1.2574pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6727pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB,
PubChem LinkURL Link