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[ CAS No. 139110-80-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139110-80-8
Chemical Structure| 139110-80-8
Structure of 139110-80-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 139110-80-8 ]

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Product Details of [ 139110-80-8 ]

CAS No. :139110-80-8 MDL No. :
Formula : C12H20N4O7 Boiling Point : -
Linear Structure Formula :- InChI Key :ARAIBEBZBOPLMB-UFGQHTETSA-N
M.W : 332.31 Pubchem ID :60855
Synonyms :
GG167
Chemical Name :(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Calculated chemistry of [ 139110-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.58
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 75.65
TPSA : 198.22 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.07
Log Po/w (XLOGP3) : -2.98
Log Po/w (WLOGP) : -3.58
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -3.12
Consensus Log Po/w : -2.56

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.51
Solubility : 1060.0 mg/ml ; 3.2 mol/l
Class : Highly soluble
Log S (Ali) : -0.62
Solubility : 79.4 mg/ml ; 0.239 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.64
Solubility : 14300.0 mg/ml ; 43.2 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.84

Safety of [ 139110-80-8 ]

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 [ 139110-80-8 ]

* 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 [ 139110-80-8 ]

[ 139110-80-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1184-90-3 ]
  • sodium 5-acetamido-4-amino-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonate [ No CAS ]
  • [ 139110-80-8 ]
  • 2
  • [ 1184-90-3 ]
  • [ 130525-62-1 ]
  • [ 139110-80-8 ]
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A757036[ 1260601-68-0 ]

(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid hydrate

Reason: Hydrate

; ;