Meclocycline sulfosalicylate (Predicted)

Basic Info

FADB-China IDP1924
Molecular NameMeclocycline sulfosalicylate
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8817
Similarity (based on MCS)0.1356
2D StructureNo image
SMILESC=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
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-0.9046
Human Intestinal AbsorptionHIA-0.6944
Caco-2 PermeabilityCaco2-0.6007
P-glycoprotein SubstrateNon-substrate0.5579
P-glycoprotein InhibitorNon-inhibitor0.7870
Non-inhibitor0.9754
Renal Organic Cation TransporterNon-inhibitor0.9429
Distribution
Subcellular localizationMitochondria0.3883
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8063
CYP450 2D6 SubstrateNon-substrate0.8136
CYP450 3A4 SubstrateSubstrate0.5131
CYP450 1A2 InhibitorNon-inhibitor0.5958
CYP450 2C9 InhibitorNon-inhibitor0.7165
CYP450 2D6 InhibitorNon-inhibitor0.8719
CYP450 2C19 InhibitorNon-inhibitor0.6959
CYP450 3A4 InhibitorNon-inhibitor0.7930
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6520
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9777
Non-inhibitor0.6787
AMES ToxicityNon AMES toxic0.6269
CarcinogensCarcinogens 0.6069
Fish ToxicityHigh FHMT0.9992
Tetrahymena Pyriformis ToxicityHigh TPT0.8703
Honey Bee ToxicityLow HBT0.5941
BiodegradationNot ready biodegradable0.9922
Acute Oral ToxicityIII0.5885
Carcinogenicity (Three-class)Non-required0.5715

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4476LogS
Caco-2 Permeability0.2815LogPapp, cm/s
Rat Acute Toxicity2.5215LD50, mol/kg
Fish Toxicity1.2220pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3449pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link