Lymecycline (Predicted)

Basic Info

FADB-China IDP1934
Molecular NameLymecycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7787
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9807
Similarity (based on MCS)0.7442
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(=O)NCNCCCCC(N)C(=O)O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
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-0.9893
Human Intestinal AbsorptionHIA-0.7376
Caco-2 PermeabilityCaco2-0.6208
P-glycoprotein SubstrateSubstrate0.9292
P-glycoprotein InhibitorNon-inhibitor0.9211
Non-inhibitor0.6582
Renal Organic Cation TransporterNon-inhibitor0.8738
Distribution
Subcellular localizationMitochondria0.5526
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7747
CYP450 2D6 SubstrateNon-substrate0.8136
CYP450 3A4 SubstrateSubstrate0.6766
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9123
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8593
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9265
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9699
Inhibitor0.5732
AMES ToxicityNon AMES toxic0.6718
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9933
Tetrahymena Pyriformis ToxicityHigh TPT0.9526
Honey Bee ToxicityLow HBT0.6340
BiodegradationNot ready biodegradable0.8673
Acute Oral ToxicityIII0.6905
Carcinogenicity (Three-class)Non-required0.6402

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7066LogS
Caco-2 Permeability0.0859LogPapp, cm/s
Rat Acute Toxicity2.5422LD50, mol/kg
Fish Toxicity1.1786pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4468pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link