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[ CAS No. 1038509-28-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1038509-28-2
Chemical Structure| 1038509-28-2
Chemical Structure| 1038509-28-2
Structure of 1038509-28-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1038509-28-2 ]

CAS No. :1038509-28-2 MDL No. :MFCD13190218
Formula : C9H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :SVEZOHPWBLWBNO-UHFFFAOYSA-N
M.W : 193.22 Pubchem ID :59316815
Synonyms :

Calculated chemistry of [ 1038509-28-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.9
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.29 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.101 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.173 mg/ml ; 0.000893 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1038509-28-2 ]

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

Application In Synthesis of [ 1038509-28-2 ]

* 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 [ 1038509-28-2 ]
  • Downstream synthetic route of [ 1038509-28-2 ]

[ 1038509-28-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1038509-28-2 ]
  • [ 677304-83-5 ]
Reference: [1] Patent: WO2008/81399, 2008, A2, . Location in patent: Page/Page column 79
[2] Patent: WO2009/104155, 2009, A1, . Location in patent: Page/Page column 58-59
  • 2
  • [ 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
  • 3
  • [ 4518-10-9 ]
  • [ 1038509-28-2 ]
Reference: [1] Patent: WO2009/104155, 2009, A1,
  • 4
  • [ 192948-00-8 ]
  • [ 1038509-28-2 ]
Reference: [1] Patent: WO2009/104155, 2009, A1,
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