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[ CAS No. 156474-22-5 ] {[proInfo.proName]}

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Chemical Structure| 156474-22-5
Chemical Structure| 156474-22-5
Structure of 156474-22-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 156474-22-5 ]

CAS No. :156474-22-5 MDL No. :MFCD08061626
Formula : C15H21NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NVPOUMXZERMIJK-CHWSQXEVSA-N
M.W : 263.33 Pubchem ID :11402815
Synonyms :

Calculated chemistry of [ 156474-22-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.35
TPSA : 50.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.326 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.115 mg/ml ; 0.000438 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0359 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.13

Safety of [ 156474-22-5 ]

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 [ 156474-22-5 ]

* 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 [ 156474-22-5 ]
  • Downstream synthetic route of [ 156474-22-5 ]

[ 156474-22-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 244092-76-0 ]
  • [ 156474-22-5 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 22, p. 5337 - 5342
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 26, p. 6485 - 6489
  • 2
  • [ 244092-76-0 ]
  • [ 156474-22-5 ]
  • [ 156474-21-4 ]
Reference: [1] Patent: US2005/209470, 2005, A1, . Location in patent: Page/Page column 8
[2] Patent: US2005/209470, 2005, A1, . Location in patent: Page/Page column 5
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