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[ CAS No. 106797-53-9 ] {[proInfo.proName]}

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Chemical Structure| 106797-53-9
Chemical Structure| 106797-53-9
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Product Citations

Product Citations

Zehuan Huang ; Xiaoyi Chen ; Stephen J. K. O’Neill , et al. DOI: PubMed ID:

Abstract: Supramolecular polymer networks are non-covalently crosslinked soft materials that exhibit unique mechanical features such as self-healing, high toughness and stretchability. Previous studies have focused on optimizing such properties using fast-dissociative crosslinks (that is, for an aqueous system, dissociation rate constant kd?>?10?s?1). Herein, we describe non-covalent crosslinkers with slow, tuneable dissociation kinetics (kd?

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Product Details of [ 106797-53-9 ]

CAS No. :106797-53-9 MDL No. :MFCD00085267
Formula : C12H16O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GJKGAPPUXSSCFI-UHFFFAOYSA-N
M.W : 224.25 Pubchem ID :86266
Synonyms :

Calculated chemistry of [ 106797-53-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.91
TPSA : 66.76 ?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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 4.47 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 3.44 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.594 mg/ml ; 0.00265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 106797-53-9 ]

Signal Word:Warning Class:
Precautionary Statements:P273 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:
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