Danofloxacin (Predicted)

Basic Info

FADB-China IDP2086
Molecular NameDanofloxacin
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7101
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8584
Similarity (based on MCS)0.6129
2D StructureNo image
SMILESCN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
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-0.9041
Human Intestinal AbsorptionHIA+0.9957
Caco-2 PermeabilityCaco2+0.8346
P-glycoprotein SubstrateSubstrate0.7522
P-glycoprotein InhibitorNon-inhibitor0.9017
Non-inhibitor0.8313
Renal Organic Cation TransporterNon-inhibitor0.6180
Distribution
Subcellular localizationLysosome0.5035
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7999
CYP450 2D6 SubstrateNon-substrate0.8480
CYP450 3A4 SubstrateNon-substrate0.5895
CYP450 1A2 InhibitorNon-inhibitor0.8330
CYP450 2C9 InhibitorNon-inhibitor0.8611
CYP450 2D6 InhibitorNon-inhibitor0.8814
CYP450 2C19 InhibitorNon-inhibitor0.7717
CYP450 3A4 InhibitorNon-inhibitor0.8609
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7240
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8819
Non-inhibitor0.8685
AMES ToxicityAMES toxic0.7906
CarcinogensNon-carcinogens0.8923
Fish ToxicityHigh FHMT0.9991
Tetrahymena Pyriformis ToxicityHigh TPT0.9293
Honey Bee ToxicityLow HBT0.8852
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7524
Carcinogenicity (Three-class)Non-required0.5795

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3284LogS
Caco-2 Permeability1.5047LogPapp, cm/s
Rat Acute Toxicity2.2811LD50, mol/kg
Fish Toxicity1.0194pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6698pIGC50, ug/L

References

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