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[ CAS No. 393085-45-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 393085-45-5
Chemical Structure| 393085-45-5
Chemical Structure| 393085-45-5
Structure of 393085-45-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 393085-45-5 ]

CAS No. :393085-45-5 MDL No. :MFCD04037927
Formula : C8H9NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :KFOGGDGNOLZBNY-UHFFFAOYSA-N
M.W : 215.23 Pubchem ID :2761058
Synonyms :

Calculated chemistry of [ 393085-45-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.9
TPSA : 105.84 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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -0.39
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : -0.56
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 16.6 mg/ml ; 0.0769 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 9.2 mg/ml ; 0.0427 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.99 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 393085-45-5 ]

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 [ 393085-45-5 ]

* 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 [ 393085-45-5 ]
  • Downstream synthetic route of [ 393085-45-5 ]

[ 393085-45-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 104206-82-8 ]
  • [ 393085-45-5 ]
  • [ 110964-79-9 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2014, vol. 392, p. 67 - 75
  • 2
  • [ 104206-82-8 ]
  • [ 393085-45-5 ]
  • [ 108153-42-0 ]
  • [ 110964-79-9 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2016, vol. 315, p. 76 - 86
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