99mTc-ciprofloxacin (Predicted)

Basic Info

FADB-China IDP2069
Molecular Name99mTc-ciprofloxacin
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6173
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9449
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
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-0.9655
Human Intestinal AbsorptionHIA+0.9795
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateSubstrate0.7862
P-glycoprotein InhibitorNon-inhibitor0.8852
Non-inhibitor0.8981
Renal Organic Cation TransporterNon-inhibitor0.7288
Distribution
Subcellular localizationLysosome0.4667
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8481
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.7633
CYP450 1A2 InhibitorNon-inhibitor0.7735
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6150
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8366
Non-inhibitor0.6855
AMES ToxicityAMES toxic0.8851
CarcinogensNon-carcinogens0.8431
Fish ToxicityHigh FHMT0.9937
Tetrahymena Pyriformis ToxicityHigh TPT0.8218
Honey Bee ToxicityLow HBT0.8889
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7731
Carcinogenicity (Three-class)Non-required0.6119

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4638LogS
Caco-2 Permeability0.8090LogPapp, cm/s
Rat Acute Toxicity2.1882LD50, mol/kg
Fish Toxicity1.3310pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5304pIGC50, ug/L

References

TitleData Sources
Source DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link