Azlocillin (Predicted)

Basic Info

FADB-China IDP2187
Molecular NameAzlocillin
Basis for prediction Ampicillin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7312
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8846
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=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-0.9946
Human Intestinal AbsorptionHIA-0.8506
Caco-2 PermeabilityCaco2-0.7255
P-glycoprotein SubstrateSubstrate0.8133
P-glycoprotein InhibitorNon-inhibitor0.8936
Non-inhibitor1.0000
Renal Organic Cation TransporterNon-inhibitor0.9277
Distribution
Subcellular localizationLysosome0.6443
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6786
CYP450 2D6 SubstrateNon-substrate0.8035
CYP450 3A4 SubstrateNon-substrate0.5342
CYP450 1A2 InhibitorNon-inhibitor0.7646
CYP450 2C9 InhibitorNon-inhibitor0.8188
CYP450 2D6 InhibitorNon-inhibitor0.9022
CYP450 2C19 InhibitorNon-inhibitor0.7413
CYP450 3A4 InhibitorNon-inhibitor0.8669
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9280
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9958
Non-inhibitor0.6580
AMES ToxicityNon AMES toxic0.7453
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9396
Tetrahymena Pyriformis ToxicityHigh TPT0.9042
Honey Bee ToxicityLow HBT0.7224
BiodegradationReady biodegradable0.8281
Acute Oral ToxicityIII0.5551
Carcinogenicity (Three-class)Non-required0.6467

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6772LogS
Caco-2 Permeability0.0850LogPapp, cm/s
Rat Acute Toxicity2.1838LD50, mol/kg
Fish Toxicity1.7863pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3867pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link