Methacycline (Predicted)

Basic Info

FADB-China IDP1911
Molecular NameMethacycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6471
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9107
Similarity (based on MCS)0.1304
2D StructureNo image
SMILESC=C1c2cccc(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-0.9833
Human Intestinal AbsorptionHIA+0.7183
Caco-2 PermeabilityCaco2-0.8232
P-glycoprotein SubstrateSubstrate0.7092
P-glycoprotein InhibitorNon-inhibitor0.8020
Non-inhibitor0.9317
Renal Organic Cation TransporterNon-inhibitor0.9464
Distribution
Subcellular localizationMitochondria0.7507
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8384
CYP450 2D6 SubstrateNon-substrate0.8989
CYP450 3A4 SubstrateSubstrate0.6228
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8019
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9950
Non-inhibitor0.7584
AMES ToxicityNon AMES toxic0.8374
CarcinogensNon-carcinogens0.8692
Fish ToxicityHigh FHMT0.9902
Tetrahymena Pyriformis ToxicityHigh TPT0.9369
Honey Bee ToxicityLow HBT0.6537
BiodegradationNot ready biodegradable0.9955
Acute Oral ToxicityIII0.8019
Carcinogenicity (Three-class)Non-required0.6904

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8823LogS
Caco-2 Permeability0.5243LogPapp, cm/s
Rat Acute Toxicity2.4401LD50, mol/kg
Fish Toxicity0.6280pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5643pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link