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[ CAS No. 86060-81-3 ] {[proInfo.proName]}

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Chemical Structure| 86060-81-3
Chemical Structure| 86060-81-3
Structure of 86060-81-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86060-81-3 ]

CAS No. :86060-81-3 MDL No. :MFCD00038769
Formula : C21H22N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :CSMYOORPUGPKAP-IBGZPJMESA-N
M.W : 414.47 Pubchem ID :128799
Synonyms :

Calculated chemistry of [ 86060-81-3 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 110.19
TPSA : 130.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0785 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -5.14
Solubility : 0.00303 mg/ml ; 0.00000732 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000752 mg/ml ; 0.00000182 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.45

Safety of [ 86060-81-3 ]

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 [ 86060-81-3 ]

* 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 [ 86060-81-3 ]
  • Downstream synthetic route of [ 86060-81-3 ]

[ 86060-81-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 718635-75-7 ]
  • [ 86060-81-3 ]
Reference: [1] Biopolymers, 2017, vol. 108, # 2,
[2] European Journal of Organic Chemistry, 2004, # 21, p. 4437 - 4441
  • 2
  • [ 19647-70-2 ]
  • [ 28920-43-6 ]
  • [ 86060-81-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985, p. 2057 - 2064
  • 3
  • [ 28920-44-7 ]
  • [ 111082-99-6 ]
  • [ 86060-81-3 ]
Reference: [1] Synthesis, 1987, # 3, p. 271 - 272
  • 4
  • [ 135273-01-7 ]
  • [ 86060-81-3 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 5
  • [ 82911-69-1 ]
  • [ 86060-81-3 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 6
  • [ 135248-89-4 ]
  • [ 625-51-4 ]
  • [ 86060-81-3 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 7
  • [ 86060-81-3 ]
  • [ 135273-01-7 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 71, p. 10295 - 10298
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