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[ CAS No. 120705-67-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 120705-67-1
Chemical Structure| 120705-67-1
Structure of 120705-67-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 120705-67-1 ]

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Product Details of [ 120705-67-1 ]

CAS No. :120705-67-1 MDL No. :MFCD09039289
Formula : C21H33NO5SSi Boiling Point : -
Linear Structure Formula :- InChI Key :MASHLNCIEFIURF-BKEDOTJMSA-N
M.W : 439.64 Pubchem ID :12151249
Synonyms :

Calculated chemistry of [ 120705-67-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 121.7
TPSA : 90.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.48
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 3.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.014 mg/ml ; 0.0000318 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.00108 mg/ml ; 0.00000245 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.169 mg/ml ; 0.000384 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.92

Safety of [ 120705-67-1 ]

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 [ 120705-67-1 ]

* 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 [ 120705-67-1 ]
  • Downstream synthetic route of [ 120705-67-1 ]

[ 120705-67-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 120705-67-1 ]
  • [ 122547-49-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 2
  • [ 429691-43-0 ]
  • [ 120705-67-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 3
  • [ 74503-07-4 ]
  • [ 120705-67-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 4
  • [ 76899-07-5 ]
  • [ 120705-67-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 5
  • [ 106560-32-1 ]
  • [ 120705-67-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
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