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[ CAS No. 60976-49-0 ] {[proInfo.proName]}

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Chemical Structure| 60976-49-0
Chemical Structure| 60976-49-0
Structure of 60976-49-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 60976-49-0 ]

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Product Details of [ 60976-49-0 ]

CAS No. :60976-49-0 MDL No. :MFCD09038731
Formula : C41H28O27 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 952.64 Pubchem ID :-
Synonyms :
NSC 359346

Calculated chemistry of [ 60976-49-0 ]

Physicochemical Properties

Num. heavy atoms : 68
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 27.0
Num. H-bond donors : 14.0
Molar Refractivity : 208.1
TPSA : 450.25 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.43
Log Po/w (XLOGP3) : -0.59
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -3.01
Consensus Log Po/w : -1.49

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.44
Solubility : 0.00348 mg/ml ; 0.00000365 mol/l
Class : Moderately soluble
Log S (Ali) : -8.39
Solubility : 0.00000384 mg/ml ; 0.000000004 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -1.39
Solubility : 38.5 mg/ml ; 0.0405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 8.4

Safety of [ 60976-49-0 ]

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 [ 60976-49-0 ]

* 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 [ 60976-49-0 ]
  • Downstream synthetic route of [ 60976-49-0 ]

[ 60976-49-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 11, p. 2535 - 2546
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
[3] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
  • 2
  • [ 60976-49-0 ]
  • [ 124854-04-2 ]
  • [ 132185-49-0 ]
  • [ 100227-56-3 ]
  • [ 23094-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
  • 3
  • [ 60976-49-0 ]
  • [ 132185-49-0 ]
  • [ 125516-10-1 ]
  • [ 23094-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
  • 4
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 11, p. 2535 - 2546
  • 5
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Heterocycles, 2012, vol. 86, # 2, p. 1525 - 1532
  • 6
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Phytochemistry (Elsevier), 1985, vol. 24, # 9, p. 2075 - 2078
  • 7
  • [ 60976-49-0 ]
  • [ 132185-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2424 - 2428
  • 8
  • [ 70-18-8 ]
  • [ 60976-49-0 ]
  • [ 23094-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 1, p. 34 - 40
  • 9
  • [ 102382-31-0 ]
  • [ 81905-83-1 ]
  • [ 60976-49-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 10, p. 4075 - 4082
  • 10
  • [ 102382-31-0 ]
  • [ 60976-49-0 ]
  • [ 81905-83-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 369 - 376
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