Clomocycline (Predicted)

Basic Info

FADB-China IDP2158
Molecular NameClomocycline
Basis for prediction Chlortetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7130
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8620
Similarity (based on MCS)0.1930
2D StructureNo image
SMILESCN(C)C1C(O)=C(C(=O)NCO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(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-0.9659
Human Intestinal AbsorptionHIA+0.6317
Caco-2 PermeabilityCaco2-0.5295
P-glycoprotein SubstrateSubstrate0.8364
P-glycoprotein InhibitorNon-inhibitor0.8460
Inhibitor0.5510
Renal Organic Cation TransporterNon-inhibitor0.8954
Distribution
Subcellular localizationMitochondria0.7824
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7461
CYP450 2D6 SubstrateNon-substrate0.8278
CYP450 3A4 SubstrateSubstrate0.6882
CYP450 1A2 InhibitorNon-inhibitor0.8305
CYP450 2C9 InhibitorNon-inhibitor0.8343
CYP450 2D6 InhibitorNon-inhibitor0.8658
CYP450 2C19 InhibitorNon-inhibitor0.8104
CYP450 3A4 InhibitorNon-inhibitor0.8207
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5532
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9898
Inhibitor0.5484
AMES ToxicityNon AMES toxic0.7312
CarcinogensNon-carcinogens0.8924
Fish ToxicityHigh FHMT0.9959
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.6532
BiodegradationNot ready biodegradable0.9951
Acute Oral ToxicityIII0.6054
Carcinogenicity (Three-class)Non-required0.6646

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7886LogS
Caco-2 Permeability0.6262LogPapp, cm/s
Rat Acute Toxicity2.4234LD50, mol/kg
Fish Toxicity0.9285pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5961pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link