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[ CAS No. 132388-59-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 132388-59-1
Chemical Structure| 132388-59-1
Structure of 132388-59-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 132388-59-1 ]

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Product Details of [ 132388-59-1 ]

CAS No. :132388-59-1 MDL No. :MFCD00077049
Formula : C38H32N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KJYAFJQCGPUXJY-UMSFTDKQSA-N
M.W : 596.67 Pubchem ID :640248
Synonyms :

Calculated chemistry of [ 132388-59-1 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.13
Num. rotatable bonds : 13
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 171.13
TPSA : 104.73 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.9
Log Po/w (XLOGP3) : 6.61
Log Po/w (WLOGP) : 6.37
Log Po/w (MLOGP) : 4.4
Log Po/w (SILICOS-IT) : 6.23
Consensus Log Po/w : 5.5

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -7.34
Solubility : 0.0000273 mg/ml ; 0.0000000458 mol/l
Class : Poorly soluble
Log S (Ali) : -8.61
Solubility : 0.00000147 mg/ml ; 0.0000000025 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.23
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.12

Safety of [ 132388-59-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 132388-59-1 ]

* 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 [ 132388-59-1 ]
  • Downstream synthetic route of [ 132388-59-1 ]

[ 132388-59-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 1403834-74-1 ]
  • [ 71989-31-6 ]
  • [ 71989-23-6 ]
  • [ 71989-38-3 ]
  • [ 132388-59-1 ]
  • [ 132327-80-1 ]
  • [ 50-56-6 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 3, p. 616 - 619
  • 2
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 71989-31-6 ]
  • [ 71989-23-6 ]
  • [ 71989-38-3 ]
  • [ 103213-32-7 ]
  • [ 132388-59-1 ]
  • [ 132327-80-1 ]
  • [ 50-56-6 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 19, p. 6074 - 6078
  • 3
  • [ 132388-59-1 ]
  • [ 132388-58-0 ]
Reference: [1] Amino Acids, 2014, vol. 46, # 2, p. 367 - 374
  • 4
  • [ 132388-59-1 ]
  • [ 71989-16-7 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
[2] Organic Letters, 2012, vol. 14, # 24, p. 6346 - 6349
  • 5
  • [ 82911-69-1 ]
  • [ 132388-59-1 ]
Reference: [1] Patent: US5324833, 1994, A,
  • 6
  • [ 76-84-6 ]
  • [ 71989-16-7 ]
  • [ 107-06-2 ]
  • [ 132388-59-1 ]
Reference: [1] Patent: US5324833, 1994, A,
  • 7
  • [ 76-84-6 ]
  • [ 132388-59-1 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
[2] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
  • 8
  • [ 132388-57-9 ]
  • [ 132388-59-1 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
  • 9
  • [ 82911-69-1 ]
  • [ 132388-58-0 ]
  • [ 132388-59-1 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 6, p. 739 - 742
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