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[ CAS No. 145038-49-9 ] {[proInfo.proName]}

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Chemical Structure| 145038-49-9
Chemical Structure| 145038-49-9
Structure of 145038-49-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145038-49-9 ]

CAS No. :145038-49-9 MDL No. :MFCD21607506
Formula : C21H21NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 383.39 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 145038-49-9 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.88
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0797 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -4.67
Solubility : 0.0082 mg/ml ; 0.0000214 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.34
Solubility : 0.00173 mg/ml ; 0.00000452 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.74

Safety of [ 145038-49-9 ]

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 [ 145038-49-9 ]

* 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 [ 145038-49-9 ]
  • Downstream synthetic route of [ 145038-49-9 ]

[ 145038-49-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 160002-61-9 ]
  • [ 145038-49-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 24, p. 2795 - 2798
[2] Journal of Medicinal Chemistry, 2009, vol. 52, # 8, p. 2429 - 2442
[3] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 4, p. 1421 - 1428
  • 2
  • [ 6384-08-3 ]
  • [ 82911-69-1 ]
  • [ 145038-49-9 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 14, p. 4882 - 4892
[2] Chemistry - A European Journal, 2008, vol. 14, # 31, p. 9516 - 9529
[3] Angewandte Chemie - International Edition, 2013, vol. 52, # 18, p. 4858 - 4862[4] Angew. Chem., 2013, vol. 125, # 18, p. 4958 - 4962
  • 3
  • [ 18107-18-1 ]
  • [ 145038-49-9 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 8, p. 1179 - 1181
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