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[ CAS No. 201864-71-3 ] {[proInfo.proName]}

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Chemical Structure| 201864-71-3
Chemical Structure| 201864-71-3
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Product Details of [ 201864-71-3 ]

CAS No. :201864-71-3 MDL No. :MFCD00270344
Formula : C19H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 325.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 201864-71-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 89.98
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.073 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -4.24
Solubility : 0.0186 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00166 mg/ml ; 0.00000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.67

Safety of [ 201864-71-3 ]

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

Application In Synthesis of [ 201864-71-3 ]

* 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 [ 201864-71-3 ]
  • Downstream synthetic route of [ 201864-71-3 ]

[ 201864-71-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 201864-69-9 ]
  • [ 201864-71-3 ]
Reference： [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 4, p. 418 - 423
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 10, p. 2152 - 2158
[3] Helvetica Chimica Acta, 1998, vol. 81, # 2, p. 187 - 206
[4] Helvetica Chimica Acta, 1998, vol. 81, # 1, p. 59 - 65
  • 2
  • [ 35661-38-2 ]
  • [ 201864-71-3 ]
Reference： [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 10, p. 2152 - 2158
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 4, p. 418 - 423
[3] Helvetica Chimica Acta, 1998, vol. 81, # 1, p. 59 - 65
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