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[ CAS No. 117342-20-8 ] {[proInfo.proName]}

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Chemical Structure| 117342-20-8
Chemical Structure| 117342-20-8
Structure of 117342-20-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 117342-20-8 ]

CAS No. :117342-20-8 MDL No. :MFCD02179469
Formula : C8H8BNO6 Boiling Point : -
Linear Structure Formula :CH3OOCC6H3(NO2)B(OH)2 InChI Key :CDGIRLKQNJXHBJ-UHFFFAOYSA-N
M.W : 224.96 Pubchem ID :2773492
Synonyms :

Calculated chemistry of [ 117342-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.37
TPSA : 112.58 ?2

Pharmacokinetics

GI absorption : High
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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : -0.94
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -2.92
Consensus Log Po/w : -0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 6.06 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -2.44
Solubility : 0.808 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.75
Solubility : 39.7 mg/ml ; 0.177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 117342-20-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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