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[ CAS No. 1137725-46-2 ] {[proInfo.proName]}

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Chemical Structure| 1137725-46-2
Chemical Structure| 1137725-46-2
Structure of 1137725-46-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1137725-46-2 ]

CAS No. :1137725-46-2 MDL No. :MFCD27978407
Formula : C9H13NO2S3 Boiling Point : -
Linear Structure Formula :- InChI Key :KEWSCDNULKOKTG-UHFFFAOYSA-N
M.W : 263.40 Pubchem ID :58283676
Synonyms :

Calculated chemistry of [ 1137725-46-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.91
TPSA : 143.78 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.756 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (Ali) : -5.09
Solubility : 0.00213 mg/ml ; 0.00000809 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.75
Solubility : 4.64 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.27

Safety of [ 1137725-46-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1137725-46-2 ]

* 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 [ 1137725-46-2 ]
  • Downstream synthetic route of [ 1137725-46-2 ]

[ 1137725-46-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6066-82-6 ]
  • [ 1137725-46-2 ]
  • [ 1195771-65-3 ]
Reference: [1] Molecular Pharmaceutics, 2010, vol. 7, # 2, p. 468 - 476
[2] Journal of Controlled Release, 2011, vol. 155, # 2, p. 167 - 174
[3] Advanced Functional Materials, 2013, vol. 23, # 24, p. 3040 - 3052
[4] Patent: WO2014/152451, 2014, A2, . Location in patent: Sheet 3
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