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[ CAS No. 174899-86-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 174899-86-6
Chemical Structure| 174899-86-6
Structure of 174899-86-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 174899-86-6 ]

CAS No. :174899-86-6 MDL No. :MFCD09038874
Formula : C8H11F6N3O5S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GIIZYNGNGTZORC-UHFFFAOYSA-N
M.W : 407.31 Pubchem ID :12040512
Synonyms :

Calculated chemistry of [ 174899-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 6
Num. H-bond acceptors : 12.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.65
TPSA : 114.08 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 5.05
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.57
Solubility : 1.09 mg/ml ; 0.00269 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.844 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.17
Solubility : 276.0 mg/ml ; 0.678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 174899-86-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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