Oxytetracycline (Predicted)

Basic Info

FADB-China IDP1909
Molecular NameOxytetracycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6699
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8809
Similarity (based on MCS)0.4444
2D StructureNo image
SMILESCN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(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-0.9818
Human Intestinal AbsorptionHIA+0.8932
Caco-2 PermeabilityCaco2-0.7657
P-glycoprotein SubstrateSubstrate0.7254
P-glycoprotein InhibitorNon-inhibitor0.7046
Non-inhibitor0.8382
Renal Organic Cation TransporterNon-inhibitor0.9445
Distribution
Subcellular localizationMitochondria0.8326
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7049
CYP450 2D6 SubstrateNon-substrate0.8777
CYP450 3A4 SubstrateSubstrate0.6511
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9294
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8308
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7061
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9958
Non-inhibitor0.8052
AMES ToxicityNon AMES toxic0.8227
CarcinogensNon-carcinogens0.8554
Fish ToxicityHigh FHMT0.9547
Tetrahymena Pyriformis ToxicityHigh TPT0.8986
Honey Bee ToxicityLow HBT0.6051
BiodegradationNot ready biodegradable0.9943
Acute Oral ToxicityIII0.7116
Carcinogenicity (Three-class)Non-required0.6683

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2570LogS
Caco-2 Permeability0.6526LogPapp, cm/s
Rat Acute Toxicity2.4289LD50, mol/kg
Fish Toxicity0.7025pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6099pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link