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Basic Information
Basic Information
Structure Compound Image
ID TCMI20029
Ingredient name Cipro
Formula C17H18FN3O3
PubChem CID 2764
InChIKey MYSWGUAQZAJSOK-UHFFFAOYSA-N
IUPAC name 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Canonical SMILES C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
Isomeric SMILES C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 331.34 Volume 317.972 Density 1.041
nHA 6 nHD 2 nRot 3
nRing 4 MaxRing 10 nHet 7
Eye Irritation 0.02 fChar 0 nRig 22
Flexibility 0.136 Stereo Centers 0 TPSA 74.57
logS -4.0 logP logD 0.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 331.34 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.893
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.203 H-HT 0.985 DILI 0.976
AMES 0.195 Rat Oral Acute Toxicity 0.249 FDAMDD 0.883
Skin Sensitization 0.53 Carcinogencity 0.355 Eye Corrosion 0.003
Eye Irritation 0.02 Respiratory Toxicity 0.817 Bioconcentration Factors 0.09
IGC50 2.434 LC50FM LC50DM 3.833
NR-AR 0.715 NR-AR-LBD 0.005 NR-AhR 0.124
NR-Aromatase 0.005 NR-ER 0.37 NR-ER-LBD 0.009
NR-PPAR-gamma 0.005 SR-ARE 0.41 SR-ATAD5 0.031
SR-HSE 0.021 SR-MMP 0.015
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22207 Squamous cell carcinoma of lung 1.0405884303e-02
TCMD11704 Immunodeficiency 7 1.1190919019e-05
TCMD20999 Schizophrenia 16 1.1190919019e-05
TCMD01480 Anaplastic astrocytoma 1.1496043881e-02
TCMD20369 Renal Cell Carcinoma 1.1736901215e-02
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