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[ CAS No. 52364-72-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52364-72-4
Chemical Structure| 52364-72-4
Structure of 52364-72-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52364-72-4 ]

CAS No. :52364-72-4 MDL No. :MFCD00134146
Formula : C20H23NO Boiling Point : -
Linear Structure Formula :- InChI Key :JPBFKTCKZLMJED-UHFFFAOYSA-N
M.W : 293.40 Pubchem ID :104172
Synonyms :

Calculated chemistry of [ 52364-72-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.93
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.97
Log Po/w (XLOGP3) : 6.11
Log Po/w (WLOGP) : 5.57
Log Po/w (MLOGP) : 4.05
Log Po/w (SILICOS-IT) : 5.8
Consensus Log Po/w : 5.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.38
Solubility : 0.00121 mg/ml ; 0.00000413 mol/l
Class : Moderately soluble
Log S (Ali) : -6.58
Solubility : 0.0000763 mg/ml ; 0.00000026 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.55
Solubility : 0.00000829 mg/ml ; 0.0000000282 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.59

Safety of [ 52364-72-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52364-72-4 ]

* 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 [ 52364-72-4 ]
  • Downstream synthetic route of [ 52364-72-4 ]

[ 52364-72-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 629-04-9 ]
  • [ 19812-93-2 ]
  • [ 52364-72-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 2
  • [ 31835-63-9 ]
  • [ 52364-72-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 3
  • [ 4854-84-6 ]
  • [ 52364-72-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 4
  • [ 127783-75-9 ]
  • [ 52364-72-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 5
  • [ 176967-77-4 ]
  • [ 52364-72-4 ]
Reference: [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 11, p. 1480 - 1486[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 11, p. 1650 - 1656
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