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[ CAS No. 70-18-8 ] {[proInfo.proName]}

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Chemical Structure| 70-18-8
Chemical Structure| 70-18-8
Structure of 70-18-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70-18-8 ]

CAS No. :70-18-8 MDL No. :MFCD00065939
Formula : C10H17N3O6S Boiling Point : -
Linear Structure Formula :- InChI Key :RWSXRVCMGQZWBV-WDSKDSINSA-N
M.W : 307.32 Pubchem ID :124886
Synonyms :
GSH;γ-L-Glutamyl-L-cysteinyl-glycine;Tathion;Glutathion;Isethion;Glutathione

Calculated chemistry of [ 70-18-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 11
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 70.37
TPSA : 197.62 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) : -11.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.32
Log Po/w (XLOGP3) : -4.5
Log Po/w (WLOGP) : -2.21
Log Po/w (MLOGP) : -4.04
Log Po/w (SILICOS-IT) : -1.37
Consensus Log Po/w : -2.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 1.82
Solubility : 20100.0 mg/ml ; 65.4 mol/l
Class : Highly soluble
Log S (Ali) : 0.97
Solubility : 2860.0 mg/ml ; 9.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.08
Solubility : 254.0 mg/ml ; 0.826 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 70-18-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70-18-8 ]

* 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 [ 70-18-8 ]
  • Downstream synthetic route of [ 70-18-8 ]

[ 70-18-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 70-18-8 ]
  • [ 490-46-0 ]
  • [ 970-73-0 ]
  • [ 4670-05-7 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2002, vol. 50, # 7, p. 2142 - 2148
  • 2
  • [ 70-18-8 ]
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 1, p. 34 - 40
  • 3
  • [ 57-48-7 ]
  • [ 70-18-8 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 872-55-9 ]
  • [ 109-08-0 ]
  • [ 620-02-0 ]
  • [ 5402-55-1 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 4
  • [ 50-99-7 ]
  • [ 70-18-8 ]
  • [ 288-47-1 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 98-01-1 ]
  • [ 638-02-8 ]
  • [ 620-02-0 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 5
  • [ 57-48-7 ]
  • [ 70-18-8 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 872-55-9 ]
  • [ 109-08-0 ]
  • [ 620-02-0 ]
  • [ 5402-55-1 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 6
  • [ 70-18-8 ]
  • [ 3131-52-0 ]
  • [ 103153-88-4 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 22, p. 5357 - 5362
[2] Tetrahedron, 1987, vol. 43, # 22, p. 5357 - 5362
  • 7
  • [ 67972-70-7 ]
  • [ 70-18-8 ]
  • [ 1075-06-5 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1982, vol. 55, # 5, p. 1493 - 1497
  • 8
  • [ 27025-41-8 ]
  • [ 40958-31-4 ]
  • [ 70-18-8 ]
  • [ 38916-34-6 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 21, p. 7391 - 7397
  • 9
  • [ 70-18-8 ]
  • [ 1431328-64-1 ]
  • [ 763111-47-3 ]
  • [ 26289-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2292 - 2302
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