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[ CAS No. 1198791-58-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1198791-58-0
Chemical Structure| 1198791-58-0
Chemical Structure| 1198791-58-0
Structure of 1198791-58-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1198791-58-0 ]

CAS No. :1198791-58-0 MDL No. :MFCD14636468
Formula : C21H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXOKSWZUJXKQCQ-NRFANRHFSA-N
M.W : 349.38 Pubchem ID :51885237
Synonyms :

Calculated chemistry of [ 1198791-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 97.79
TPSA : 75.63 Ų

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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0305 mg/ml ; 0.0000873 mol/l
Class : Moderately soluble
Log S (Ali) : -4.72
Solubility : 0.00667 mg/ml ; 0.0000191 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00153 mg/ml ; 0.00000437 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.99

Safety of [ 1198791-58-0 ]

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 [ 1198791-58-0 ]

* 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 [ 1198791-58-0 ]
  • Downstream synthetic route of [ 1198791-58-0 ]

[ 1198791-58-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1231709-27-5 ]
  • [ 102774-86-7 ]
  • [ 1198791-58-0 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 10, p. 2008 - 2018
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