Alternatived Products of [ 1073057-20-1 ]
Product Details of [ 1073057-20-1 ]
CAS No. : 1073057-20-1
MDL No. : N/A
Formula :
C18 H30 ClN3 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : AJXATZPZZXZZRE-ZEGDOHPJSA-N
M.W :
387.90
Pubchem ID : 91617922
Synonyms :
Calculated chemistry of [ 1073057-20-1 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.89
Num. rotatable bonds :
3
Num. H-bond acceptors :
6.0
Num. H-bond donors :
4.0
Molar Refractivity :
101.54
TPSA :
108.81 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.25 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
0.59
Log Po/w (WLOGP) :
1.45
Log Po/w (MLOGP) :
-0.17
Log Po/w (SILICOS-IT) :
1.06
Consensus Log Po/w :
0.59
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.42
Solubility :
1.48 mg/ml ; 0.00381 mol/l
Class :
Soluble
Log S (Ali) :
-2.45
Solubility :
1.38 mg/ml ; 0.00356 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-1.32
Solubility :
18.5 mg/ml ; 0.0476 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
5.33
Safety of [ 1073057-20-1 ]
Application In Synthesis of [ 1073057-20-1 ]
* 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 [ 1073057-20-1 ]
1
[ 945667-22-1 ]
saxagliptin dihydrochloride dihydrate
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; In 1,4-dioxane; ethanol; at 20℃;
Saxagliptin monohydrate (form H-I) 80 mg was dissolved in 4M HCl in dioxane (0.2 mL) and a few drops of ethanol. [00124] Crystals of the dihydrochloride salt together with some crystals of the monohydrochloride dihydrate formed upon standing at room temperature.