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[ CAS No. 127373-66-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127373-66-4
Chemical Structure| 127373-66-4
Structure of 127373-66-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127373-66-4 ]

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Product Details of [ 127373-66-4 ]

CAS No. :127373-66-4 MDL No. :MFCD00889071
Formula : C20H22N2O7S Boiling Point : -
Linear Structure Formula :- InChI Key :BTGNGJJLZOIYID-UHFFFAOYSA-N
M.W : 434.46 Pubchem ID :107706
Synonyms :
ONO5046;LY544349;EI546
Chemical Name :(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine

Calculated chemistry of [ 127373-66-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 108.79
TPSA : 147.25 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 2.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0368 mg/ml ; 0.0000847 mol/l
Class : Moderately soluble
Log S (Ali) : -5.78
Solubility : 0.000726 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.00151 mg/ml ; 0.00000347 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.01

Safety of [ 127373-66-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127373-66-4 ]

* 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.

  • Downstream synthetic route of [ 127373-66-4 ]
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