Alternatived Products of [ 1186398-35-5 ]
Product Details of [ 1186398-35-5 ]
CAS No. : 1186398-35-5
MDL No. : MFCD16295249
Formula :
C8 H9 BO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VBQDWWUYMAWKHV-UHFFFAOYSA-N
M.W :
163.97
Pubchem ID : 57497297
Synonyms :
Calculated chemistry of [ 1186398-35-5 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.12
Num. rotatable bonds :
2
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
46.62
TPSA :
57.53 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.84 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
0.65
Log Po/w (WLOGP) :
-0.51
Log Po/w (MLOGP) :
-0.03
Log Po/w (SILICOS-IT) :
-0.14
Consensus Log Po/w :
-0.01
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.5
Solubility :
5.14 mg/ml ; 0.0313 mol/l
Class :
Very soluble
Log S (Ali) :
-1.43
Solubility :
6.04 mg/ml ; 0.0368 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.61
Solubility :
3.98 mg/ml ; 0.0243 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.57
Safety of [ 1186398-35-5 ]
Application In Synthesis of [ 1186398-35-5 ]
* 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 [ 1186398-35-5 ]
1
[ 566172-79-0 ]
[ 1186398-35-5 ]
[ 1186398-37-7 ]
Yield Reaction Conditions Operation in experiment
With sodium tris(acetoxy)borohydride; acetic acid In tetrahydrofuran; toluene
Reference:
[1]Location in patent: scheme or table
Brunton, Shirley A.; Stibbard, John H.A.; Rubin, Lee L.; Guicherit, Oivin M.; Kruse, Lawrence I.; Price, Stephen; di Lucrezia, Raffaella; MacKinnon, Colin H.; Avery, Alaric; Park, Yvonne; Buxton, Danielle; Boyd, Edward A
[Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4308 - 4311]
2
[ 1186398-35-5 ]
[ 623-00-7 ]
[ 1186398-42-4 ]
Yield Reaction Conditions Operation in experiment
With tetrakis(triphenylphosphine) palladium(0) ; caesium carbonate In ethanol; toluene at 180℃; for 0.333333h; Microwave irradiation;
Reference:
[1]Location in patent: scheme or table
Brunton, Shirley A.; Stibbard, John H.A.; Rubin, Lee L.; Guicherit, Oivin M.; Kruse, Lawrence I.; Price, Stephen; di Lucrezia, Raffaella; MacKinnon, Colin H.; Avery, Alaric; Park, Yvonne; Buxton, Danielle; Boyd, Edward A
[Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4308 - 4311]