Orbifloxacin (Predicted)

Basic Info

FADB-China IDP2090
Molecular NameOrbifloxacin
Basis for prediction Ciprofloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4393
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7892
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
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-0.9767
Human Intestinal AbsorptionHIA+0.9824
Caco-2 PermeabilityCaco2+0.8335
P-glycoprotein SubstrateSubstrate0.8147
P-glycoprotein InhibitorNon-inhibitor0.8774
Non-inhibitor0.8229
Renal Organic Cation TransporterNon-inhibitor0.8090
Distribution
Subcellular localizationLysosome0.6023
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8430
CYP450 2D6 SubstrateNon-substrate0.8884
CYP450 3A4 SubstrateNon-substrate0.6356
CYP450 1A2 InhibitorNon-inhibitor0.8199
CYP450 2C9 InhibitorNon-inhibitor0.8246
CYP450 2D6 InhibitorNon-inhibitor0.9001
CYP450 2C19 InhibitorNon-inhibitor0.8252
CYP450 3A4 InhibitorNon-inhibitor0.8325
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6425
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9433
Non-inhibitor0.7847
AMES ToxicityAMES toxic0.6221
CarcinogensNon-carcinogens0.8088
Fish ToxicityHigh FHMT0.9931
Tetrahymena Pyriformis ToxicityHigh TPT0.9316
Honey Bee ToxicityLow HBT0.8932
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7770
Carcinogenicity (Three-class)Non-required0.5540

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6133LogS
Caco-2 Permeability1.1068LogPapp, cm/s
Rat Acute Toxicity1.9492LD50, mol/kg
Fish Toxicity1.3069pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5740pIGC50, ug/L

References

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