Cloxacillin (Predicted)

Basic Info

FADB-China IDP2200
Molecular NameCloxacillin
Basis for prediction Dicloxacillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8182
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9925
Similarity (based on MCS)0.9667
2D StructureNo image
SMILESCc1onc(-c2ccccc2Cl)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-0.9903
Human Intestinal AbsorptionHIA+0.8368
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateNon-substrate0.6204
P-glycoprotein InhibitorNon-inhibitor0.8951
Non-inhibitor0.9204
Renal Organic Cation TransporterNon-inhibitor0.9629
Distribution
Subcellular localizationLysosome0.4793
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8262
CYP450 2D6 SubstrateNon-substrate0.9050
CYP450 3A4 SubstrateSubstrate0.5977
CYP450 1A2 InhibitorInhibitor0.8592
CYP450 2C9 InhibitorNon-inhibitor0.8910
CYP450 2D6 InhibitorNon-inhibitor0.9180
CYP450 2C19 InhibitorNon-inhibitor0.8832
CYP450 3A4 InhibitorNon-inhibitor0.8190
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9996
Non-inhibitor0.8486
AMES ToxicityNon AMES toxic0.6979
CarcinogensCarcinogens 0.5672
Fish ToxicityHigh FHMT0.9935
Tetrahymena Pyriformis ToxicityHigh TPT0.9330
Honey Bee ToxicityLow HBT0.7854
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.4590
Carcinogenicity (Three-class)Non-required0.5685

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6522LogS
Caco-2 Permeability0.5434LogPapp, cm/s
Rat Acute Toxicity1.9946LD50, mol/kg
Fish Toxicity1.2659pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7233pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link