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[ CAS No. 112741-49-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112741-49-8
Chemical Structure| 112741-49-8
Structure of 112741-49-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 112741-49-8 ]

CAS No. :112741-49-8 MDL No. :MFCD00074955
Formula : C21H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MRUKRSQUUNYOFK-RBUKOAKNSA-N
M.W : 353.41 Pubchem ID :981230
Synonyms :

Calculated chemistry of [ 112741-49-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 102.05
TPSA : 55.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0119 mg/ml ; 0.0000335 mol/l
Class : Moderately soluble
Log S (Ali) : -4.73
Solubility : 0.00659 mg/ml ; 0.0000186 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00146 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.69

Safety of [ 112741-49-8 ]

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 [ 112741-49-8 ]

* 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.

  • Downstream synthetic route of [ 112741-49-8 ]
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