Oxytetracycline (Predicted)

Basic Info

FADB-China IDP2157
Molecular NameOxytetracycline
Basis for prediction Oxytetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7212
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8607
Similarity (based on MCS)0.2000
2D StructureNo image
SMILESCN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
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-0.9840
Human Intestinal AbsorptionHIA+0.5462
Caco-2 PermeabilityCaco2-0.7824
P-glycoprotein SubstrateSubstrate0.7570
P-glycoprotein InhibitorNon-inhibitor0.6638
Non-inhibitor0.7247
Renal Organic Cation TransporterNon-inhibitor0.9172
Distribution
Subcellular localizationMitochondria0.8288
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6418
CYP450 2D6 SubstrateNon-substrate0.8823
CYP450 3A4 SubstrateSubstrate0.6668
CYP450 1A2 InhibitorNon-inhibitor0.8070
CYP450 2C9 InhibitorNon-inhibitor0.8810
CYP450 2D6 InhibitorNon-inhibitor0.9044
CYP450 2C19 InhibitorNon-inhibitor0.8510
CYP450 3A4 InhibitorNon-inhibitor0.8557
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7147
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9949
Non-inhibitor0.7534
AMES ToxicityNon AMES toxic0.8233
CarcinogensNon-carcinogens0.7853
Fish ToxicityHigh FHMT0.9880
Tetrahymena Pyriformis ToxicityHigh TPT0.9751
Honey Bee ToxicityLow HBT0.6265
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7157
Carcinogenicity (Three-class)Non-required0.6863

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9771LogS
Caco-2 Permeability0.2606LogPapp, cm/s
Rat Acute Toxicity2.4430LD50, mol/kg
Fish Toxicity0.6154pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7348pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link