Alternatived Products of [ 850567-91-8 ]
Product Details of [ 850567-91-8 ]
CAS No. : 850567-91-8
MDL No. : MFCD06659856
Formula :
C10 H19 BO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QPJWLDFYBBQYSG-UHFFFAOYSA-N
M.W :
182.07
Pubchem ID : 44118553
Synonyms :
Calculated chemistry of [ 850567-91-8 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.8
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
2.0
Molar Refractivity :
56.47
TPSA :
40.46 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.74 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
2.36
Log Po/w (WLOGP) :
1.77
Log Po/w (MLOGP) :
1.38
Log Po/w (SILICOS-IT) :
0.07
Consensus Log Po/w :
1.12
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.32
Solubility :
0.864 mg/ml ; 0.00475 mol/l
Class :
Soluble
Log S (Ali) :
-2.85
Solubility :
0.257 mg/ml ; 0.00141 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-1.17
Solubility :
12.4 mg/ml ; 0.0679 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.67
Safety of [ 850567-91-8 ]
Application In Synthesis of [ 850567-91-8 ]
* 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 [ 850567-91-8 ]
1
[ 287944-06-3 ]
[ 850567-91-8 ]
Yield Reaction Conditions Operation in experiment
With sodium periodate; ammonium acetate In water; acetone for 48h;
With sodium periodate; ammonium acetate; water In acetone
Reference:
[1]Patil, Aditi S.; Mo, Dong-Liang; Wang, Heng-Yen; Mueller, Daniel S.; Anderson, Laura L.
[Angewandte Chemie - International Edition, 2012, vol. 51, # 31, p. 7799 - 7803]
[2]Bi, Hong-Yan; Li, Cheng-Jing; Liang, Cui; Mo, Dong-Liang; Wei, Cui
[Green Chemistry, 2020, vol. 22, # 17, p. 5815 - 5821]
2
[ 2157-52-0 ]
[ 850567-91-8 ]
[ 1402812-34-3 ]