Alternatived Products of [ 33900-28-6 ]
Product Details of [ 33900-28-6 ]
CAS No. : 33900-28-6
MDL No. : MFCD01075094
Formula :
C17 H22 N2 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QXLOVPXUZAOKBL-AWEZNQCLSA-N
M.W :
318.37
Pubchem ID : 7021503
Synonyms :
Calculated chemistry of [ 33900-28-6 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.41
Num. rotatable bonds :
8
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
87.52
TPSA :
80.42 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.26 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.65
Log Po/w (XLOGP3) :
2.79
Log Po/w (WLOGP) :
2.78
Log Po/w (MLOGP) :
1.61
Log Po/w (SILICOS-IT) :
2.83
Consensus Log Po/w :
2.53
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.33
Solubility :
0.148 mg/ml ; 0.000464 mol/l
Class :
Soluble
Log S (Ali) :
-4.14
Solubility :
0.0233 mg/ml ; 0.0000732 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-4.74
Solubility :
0.00574 mg/ml ; 0.000018 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.11
Application In Synthesis of [ 33900-28-6 ]
* 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 [ 33900-28-6 ]
1
[ 33900-28-6 ]
[ 1629658-33-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: caesium carbonate / N,N-dimethyl-formamide; ethyl acetate / 18 h / 0 - 20 °C
2: lithium hydroxide monohydrate / 1,4-dioxane; water; ethyl acetate / 1 h / 20 °C
3: hydrogenchloride / 1,4-dioxane / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice
4: potassium carbonate / 1,4-dioxane; water / 18 h / 0 - 20 °C