Thiamphenicol (Predicted)

Basic Info

FADB-China IDP0116
Molecular NameThiamphenicol
Basis for prediction Florfenicol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8730
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8655
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
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+0.9383
Human Intestinal AbsorptionHIA+0.9310
Caco-2 PermeabilityCaco2-0.6100
P-glycoprotein SubstrateNon-substrate0.7574
P-glycoprotein InhibitorNon-inhibitor0.9489
Non-inhibitor0.9432
Renal Organic Cation TransporterNon-inhibitor0.9236
Distribution
Subcellular localizationMitochondria0.5160
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5856
CYP450 2D6 SubstrateNon-substrate0.8164
CYP450 3A4 SubstrateNon-substrate0.5896
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8529
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9972
Non-inhibitor0.9289
AMES ToxicityNon AMES toxic0.7181
CarcinogensNon-carcinogens0.6535
Fish ToxicityLow FHMT0.6448
Tetrahymena Pyriformis ToxicityHigh TPT0.6899
Honey Bee ToxicityLow HBT0.6274
BiodegradationReady biodegradable0.7060
Acute Oral ToxicityIII0.5991
Carcinogenicity (Three-class)Non-required0.6945

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2124LogS
Caco-2 Permeability0.4964LogPapp, cm/s
Rat Acute Toxicity2.2718LD50, mol/kg
Fish Toxicity1.8372pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0484pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link