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[ CAS No. 648449-76-7 ] {[proInfo.proName]}

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Chemical Structure| 648449-76-7
Chemical Structure| 648449-76-7
Structure of 648449-76-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 648449-76-7 ]

CAS No. :648449-76-7 MDL No. :MFCD19705528
Formula : C11H5F2NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 285.22 Pubchem ID :-
Synonyms :
Chemical Name :5-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione

Calculated chemistry of [ 648449-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.33
TPSA : 89.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0847 mg/ml ; 0.000297 mol/l
Class : Soluble
Log S (Ali) : -4.32
Solubility : 0.0135 mg/ml ; 0.0000474 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0917 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.97

Safety of [ 648449-76-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:
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