Methacycline hydrochloride (Predicted)

Basic Info

FADB-China IDP1931
Molecular NameMethacycline hydrochloride
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6408
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9107
Similarity (based on MCS)0.1277
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.Cl
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-0.9770
Human Intestinal AbsorptionHIA+0.8981
Caco-2 PermeabilityCaco2-0.7773
P-glycoprotein SubstrateSubstrate0.6649
P-glycoprotein InhibitorNon-inhibitor0.8456
Non-inhibitor0.9262
Renal Organic Cation TransporterNon-inhibitor0.9457
Distribution
Subcellular localizationMitochondria0.7385
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8026
CYP450 2D6 SubstrateNon-substrate0.8846
CYP450 3A4 SubstrateSubstrate0.6507
CYP450 1A2 InhibitorNon-inhibitor0.8887
CYP450 2C9 InhibitorNon-inhibitor0.8902
CYP450 2D6 InhibitorNon-inhibitor0.9159
CYP450 2C19 InhibitorNon-inhibitor0.8725
CYP450 3A4 InhibitorNon-inhibitor0.7113
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7298
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9947
Non-inhibitor0.7318
AMES ToxicityNon AMES toxic0.8123
CarcinogensNon-carcinogens0.8334
Fish ToxicityHigh FHMT0.9939
Tetrahymena Pyriformis ToxicityHigh TPT0.9655
Honey Bee ToxicityLow HBT0.6869
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7956
Carcinogenicity (Three-class)Non-required0.6614

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9905LogS
Caco-2 Permeability0.5895LogPapp, cm/s
Rat Acute Toxicity2.4329LD50, mol/kg
Fish Toxicity0.5362pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6548pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link