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[ CAS No. 66575-29-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66575-29-9
Chemical Structure| 66575-29-9
Structure of 66575-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66575-29-9 ]

CAS No. :66575-29-9 MDL No. :MFCD00082317
Formula : C22H34O7 Boiling Point : -
Linear Structure Formula :- InChI Key :OHCQJHSOBUTRHG-KGGHGJDLSA-N
M.W : 410.50 Pubchem ID :47936
Synonyms :
Coleonol;Colforsin;NSC 375489;NSC 357088;L 75-1362B;HL 362

Calculated chemistry of [ 66575-29-9 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 106.7
TPSA : 113.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.625 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.442 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.675 mg/ml ; 0.00164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.46

Safety of [ 66575-29-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H312 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66575-29-9 ]

* 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 [ 66575-29-9 ]
  • Downstream synthetic route of [ 66575-29-9 ]

[ 66575-29-9 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 108-24-7 ]
  • [ 64657-20-1 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
[2] Synlett, 2008, # 6, p. 929 - 931
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[4] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 2
  • [ 898546-13-9 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 3
  • [ 93108-68-0 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 4
  • [ 898546-12-8 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 5
  • [ 115155-11-8 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 6
  • [ 115155-09-4 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 7
  • [ 898546-14-0 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 8
  • [ 157201-96-2 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 9
  • [ 537038-62-3 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 10
  • [ 536742-35-5 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 11
  • [ 536742-34-4 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 12, p. 4619 - 4624
  • 12
  • [ 123218-03-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 13
  • [ 64657-20-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 14
  • [ 66428-89-5 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 15
  • [ 123218-01-9 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 16
  • [ 123218-02-0 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 17
  • [ 123218-03-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 18
  • [ 64657-20-1 ]
  • [ 75-36-5 ]
  • [ 64657-21-2 ]
  • [ 66575-29-9 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1996, vol. 38, # 4, p. 337 - 347
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1996, vol. 38, # 4, p. 337 - 347
  • 19
  • [ 123218-03-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 20
  • [ 64657-20-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 21
  • [ 66428-89-5 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 22
  • [ 123218-01-9 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 23
  • [ 123218-02-0 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 24
  • [ 123218-03-1 ]
  • [ 66575-29-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12586 - 12589[2] Angew. Chem., 2017, vol. 129, # 41, p. 12760 - 12763,4
  • 25
  • [ 220423-84-7 ]
  • [ 66575-29-9 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 1, p. 131 - 132
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