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CAS No. : | 105784-61-0 | MDL No. : | MFCD00903771 |
Formula : | C21H19ClF3N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DDVJEYDLTXRYAJ-UHFFFAOYSA-N |
M.W : | 453.84 | Pubchem ID : | 60020 |
Synonyms : |
A-62254;TA-167;TMFX hydrochloride;Temafloxacin hydrochloride
|
Chemical Name : | 1-(2,4-Difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride |
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 119.51 |
TPSA : | 74.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.64 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.6 |
Log Po/w (WLOGP) : | 4.21 |
Log Po/w (MLOGP) : | 3.2 |
Log Po/w (SILICOS-IT) : | 3.43 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.22 |
Solubility : | 0.276 mg/ml ; 0.000608 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.74 |
Solubility : | 8.26 mg/ml ; 0.0182 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -6.07 |
Solubility : | 0.000385 mg/ml ; 0.000000847 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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