Ciprofloxacin hydrochloride (Predicted)

Basic Info

FADB-China IDP2079
Molecular NameCiprofloxacin hydrochloride
Basis for prediction Perfloxacin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6098
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9449
Similarity (based on MCS)0.8148
2D StructureNo image
SMILESCl.O=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-0.9503
Human Intestinal AbsorptionHIA+0.9902
Caco-2 PermeabilityCaco2-0.8721
P-glycoprotein SubstrateSubstrate0.7726
P-glycoprotein InhibitorNon-inhibitor0.9058
Non-inhibitor0.8918
Renal Organic Cation TransporterNon-inhibitor0.7175
Distribution
Subcellular localizationLysosome0.4734
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8177
CYP450 2D6 SubstrateNon-substrate0.8964
CYP450 3A4 SubstrateNon-substrate0.7218
CYP450 1A2 InhibitorNon-inhibitor0.7449
CYP450 2C9 InhibitorNon-inhibitor0.8717
CYP450 2D6 InhibitorNon-inhibitor0.9007
CYP450 2C19 InhibitorNon-inhibitor0.8593
CYP450 3A4 InhibitorNon-inhibitor0.7868
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5982
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7667
Non-inhibitor0.6886
AMES ToxicityAMES toxic0.8560
CarcinogensNon-carcinogens0.8202
Fish ToxicityHigh FHMT0.9950
Tetrahymena Pyriformis ToxicityHigh TPT0.8861
Honey Bee ToxicityLow HBT0.8946
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7373
Carcinogenicity (Three-class)Non-required0.5896

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7100LogS
Caco-2 Permeability0.8277LogPapp, cm/s
Rat Acute Toxicity2.2776LD50, mol/kg
Fish Toxicity1.2874pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5639pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link