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[ CAS No. 209459-11-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 209459-11-0
Chemical Structure| 209459-11-0
Chemical Structure| 209459-11-0
Structure of 209459-11-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 209459-11-0 ]

CAS No. :209459-11-0 MDL No. :MFCD09263762
Formula : C9H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :JIASYIASCIMIOB-UHFFFAOYSA-N
M.W : 208.24 Pubchem ID :10910742
Synonyms :

Calculated chemistry of [ 209459-11-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.3
TPSA : 93.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.456 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0715 mg/ml ; 0.000343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.421 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 209459-11-0 ]

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 [ 209459-11-0 ]

* 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 [ 209459-11-0 ]
  • Downstream synthetic route of [ 209459-11-0 ]

[ 209459-11-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 192948-00-8 ]
  • [ 209459-11-0 ]
Reference: [1] Patent: WO2008/81399, 2008, A2, . Location in patent: Page/Page column 78
[2] Patent: WO2009/16560, 2009, A2, . Location in patent: Page/Page column 46; 84
[3] Patent: WO2009/104155, 2009, A1, . Location in patent: Page/Page column 58
  • 2
  • [ 4518-10-9 ]
  • [ 209459-11-0 ]
Reference: [1] Patent: WO2009/104155, 2009, A1,
  • 3
  • [ 209459-11-0 ]
  • [ 677304-83-5 ]
Reference: [1] Patent: WO2009/104155, 2009, A1,
  • 4
  • [ 209459-11-0 ]
  • [ 1038509-28-2 ]
Reference: [1] Patent: WO2008/81399, 2008, A2, . Location in patent: Page/Page column 78-79
[2] Patent: WO2009/16560, 2009, A2, . Location in patent: Page/Page column 46; 84
[3] Patent: WO2009/104155, 2009, A1, . Location in patent: Page/Page column 58
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