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[ CAS No. 150258-68-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 150258-68-7
Chemical Structure| 150258-68-7
Structure of 150258-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 150258-68-7 ]

CAS No. :150258-68-7 MDL No. :N/A
Formula : C11H11N5O6S2 Boiling Point : -
Linear Structure Formula :- InChI Key :GKVBQTUDNBQJLK-UHFFFAOYSA-N
M.W : 373.36 Pubchem ID :136670058
Synonyms :

Calculated chemistry of [ 150258-68-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 82.09
TPSA : 196.83 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) : -8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -1.55
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 2.21 mg/ml ; 0.00592 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0368 mg/ml ; 0.0000986 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.163 mg/ml ; 0.000438 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 150258-68-7 ]

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 [ 150258-68-7 ]

* 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 [ 150258-68-7 ]
  • Downstream synthetic route of [ 150258-68-7 ]

[ 150258-68-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79277-27-3 ]
  • [ 59337-93-8 ]
  • [ 1668-54-8 ]
  • [ 59337-97-2 ]
  • [ 79277-67-1 ]
  • [ 150258-68-7 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2017, vol. 346, p. 401 - 410
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