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[ CAS No. 116496-76-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116496-76-5
Chemical Structure| 116496-76-5
Chemical Structure| 116496-76-5
Structure of 116496-76-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116496-76-5 ]

CAS No. :116496-76-5 MDL No. :MFCD00994990
Formula : C10H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XZWVZJDHIDYKPB-UHFFFAOYSA-N
M.W : 224.21 Pubchem ID :2877953
Synonyms :

Calculated chemistry of [ 116496-76-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.88
TPSA : 84.15 Ų

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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 3.15 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -2.43
Solubility : 0.836 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.441 mg/ml ; 0.00197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 116496-76-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116496-76-5 ]

* 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.

  • Upstream synthesis route of [ 116496-76-5 ]
  • Downstream synthetic route of [ 116496-76-5 ]

[ 116496-76-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 116496-76-5 ]
  • [ 848133-75-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 4, p. 1107 - 1131
  • 2
  • [ 116496-76-5 ]
  • [ 848139-78-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2251 - 2264
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