Chlortetracycline (Predicted)

Basic Info

FADB-China IDP1915
Molecular NameChlortetracycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8155
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9677
Similarity (based on MCS)0.9697
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(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-0.9707
Human Intestinal AbsorptionHIA+0.8224
Caco-2 PermeabilityCaco2+0.6302
P-glycoprotein SubstrateSubstrate0.7841
P-glycoprotein InhibitorNon-inhibitor0.8316
Non-inhibitor0.7581
Renal Organic Cation TransporterNon-inhibitor0.9376
Distribution
Subcellular localizationMitochondria0.7786
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7968
CYP450 2D6 SubstrateNon-substrate0.8771
CYP450 3A4 SubstrateSubstrate0.6961
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8734
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5745
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9956
Non-inhibitor0.6021
AMES ToxicityNon AMES toxic0.8911
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9938
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.6779
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5284
Carcinogenicity (Three-class)Non-required0.6484

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9039LogS
Caco-2 Permeability0.7737LogPapp, cm/s
Rat Acute Toxicity2.1711LD50, mol/kg
Fish Toxicity0.8042pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6815pIGC50, ug/L

References

TitleData Sources
Source , CAC Veterinary Drug
PubChem LinkURL Link