Oxacillin (Predicted)

Basic Info

FADB-China IDP2197
Molecular NameOxacillin
Basis for prediction Cloxacillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8290
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9513
Similarity (based on MCS)0.9655
2D StructureNo image
SMILESCc1onc(-c2ccccc2)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-0.9923
Human Intestinal AbsorptionHIA+0.8002
Caco-2 PermeabilityCaco2+0.7059
P-glycoprotein SubstrateNon-substrate0.6161
P-glycoprotein InhibitorNon-inhibitor0.8670
Non-inhibitor0.9220
Renal Organic Cation TransporterNon-inhibitor0.9669
Distribution
Subcellular localizationMitochondria0.4730
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8181
CYP450 2D6 SubstrateNon-substrate0.8807
CYP450 3A4 SubstrateSubstrate0.5347
CYP450 1A2 InhibitorInhibitor0.5746
CYP450 2C9 InhibitorNon-inhibitor0.8725
CYP450 2D6 InhibitorNon-inhibitor0.9111
CYP450 2C19 InhibitorNon-inhibitor0.8665
CYP450 3A4 InhibitorNon-inhibitor0.6650
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9564
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9997
Non-inhibitor0.8773
AMES ToxicityNon AMES toxic0.7304
CarcinogensNon-carcinogens0.5273
Fish ToxicityHigh FHMT0.9790
Tetrahymena Pyriformis ToxicityHigh TPT0.8442
Honey Bee ToxicityLow HBT0.7277
BiodegradationNot ready biodegradable0.9759
Acute Oral ToxicityIV0.6126
Carcinogenicity (Three-class)Non-required0.6170

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1826LogS
Caco-2 Permeability0.7564LogPapp, cm/s
Rat Acute Toxicity1.6583LD50, mol/kg
Fish Toxicity1.3642pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5206pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link