Azithromycin (Predicted)

Basic Info

FADB-China IDP2635
Molecular NameAzithromycin
Basis for prediction Tulathromycin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7594
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9306
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)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-0.9739
Human Intestinal AbsorptionHIA-0.5518
Caco-2 PermeabilityCaco2-0.7578
P-glycoprotein SubstrateSubstrate0.8765
P-glycoprotein InhibitorInhibitor0.8513
Non-inhibitor0.8893
Renal Organic Cation TransporterNon-inhibitor0.8753
Distribution
Subcellular localizationLysosome0.6762
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8373
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6403
CYP450 1A2 InhibitorNon-inhibitor0.9295
CYP450 2C9 InhibitorNon-inhibitor0.9021
CYP450 2D6 InhibitorNon-inhibitor0.8904
CYP450 2C19 InhibitorNon-inhibitor0.9023
CYP450 3A4 InhibitorNon-inhibitor0.9533
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9751
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9929
Non-inhibitor0.8555
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9397
Fish ToxicityHigh FHMT0.7148
Tetrahymena Pyriformis ToxicityHigh TPT0.9627
Honey Bee ToxicityLow HBT0.6399
BiodegradationNot ready biodegradable0.9673
Acute Oral ToxicityIII0.7761
Carcinogenicity (Three-class)Non-required0.5624

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0602LogS
Caco-2 Permeability0.2710LogPapp, cm/s
Rat Acute Toxicity2.5423LD50, mol/kg
Fish Toxicity1.5567pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4275pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link