Demeclocycline (Predicted)

Basic Info

FADB-China IDP1908
Molecular NameDemeclocycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6961
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9455
Similarity (based on MCS)0.9394
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(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-0.9659
Human Intestinal AbsorptionHIA+0.8161
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.7387
P-glycoprotein InhibitorNon-inhibitor0.8835
Non-inhibitor0.8615
Renal Organic Cation TransporterNon-inhibitor0.9375
Distribution
Subcellular localizationMitochondria0.7961
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8197
CYP450 2D6 SubstrateNon-substrate0.8739
CYP450 3A4 SubstrateSubstrate0.6802
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.8995
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8851
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5128
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9949
Non-inhibitor0.5633
AMES ToxicityNon AMES toxic0.8478
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9828
Tetrahymena Pyriformis ToxicityHigh TPT0.9775
Honey Bee ToxicityLow HBT0.7181
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.6225
Carcinogenicity (Three-class)Non-required0.6202

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5829LogS
Caco-2 Permeability0.6236LogPapp, cm/s
Rat Acute Toxicity1.8691LD50, mol/kg
Fish Toxicity0.8602pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6276pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link