Meclocycline (Predicted)

Basic Info

FADB-China IDP1933
Molecular NameMeclocycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5922
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8984
Similarity (based on MCS)0.1277
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
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-0.9697
Human Intestinal AbsorptionHIA+0.7462
Caco-2 PermeabilityCaco2-0.7366
P-glycoprotein SubstrateSubstrate0.7011
P-glycoprotein InhibitorNon-inhibitor0.8411
Non-inhibitor0.9457
Renal Organic Cation TransporterNon-inhibitor0.9410
Distribution
Subcellular localizationMitochondria0.7602
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8447
CYP450 2D6 SubstrateNon-substrate0.8716
CYP450 3A4 SubstrateSubstrate0.6496
CYP450 1A2 InhibitorNon-inhibitor0.8804
CYP450 2C9 InhibitorNon-inhibitor0.8703
CYP450 2D6 InhibitorNon-inhibitor0.9123
CYP450 2C19 InhibitorNon-inhibitor0.8616
CYP450 3A4 InhibitorNon-inhibitor0.7923
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5860
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9932
Non-inhibitor0.6587
AMES ToxicityNon AMES toxic0.8072
CarcinogensNon-carcinogens0.8434
Fish ToxicityHigh FHMT0.9971
Tetrahymena Pyriformis ToxicityHigh TPT0.9753
Honey Bee ToxicityLow HBT0.7137
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8001
Carcinogenicity (Three-class)Non-required0.6203

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9847LogS
Caco-2 Permeability0.5627LogPapp, cm/s
Rat Acute Toxicity2.3458LD50, mol/kg
Fish Toxicity0.6820pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6817pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link