Alternatived Products of [ 876316-33-5 ]
Product Details of [ 876316-33-5 ]
CAS No. : 876316-33-5
MDL No. : MFCD07781208
Formula :
C17 H26 BNO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WCNXVDLZTGODQW-UHFFFAOYSA-N
M.W :
303.20
Pubchem ID : 16414146
Synonyms :
Calculated chemistry of [ 876316-33-5 ]
Physicochemical Properties
Num. heavy atoms :
22
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.65
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
92.89
TPSA :
30.93 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.47 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
2.37
Log Po/w (WLOGP) :
1.29
Log Po/w (MLOGP) :
1.3
Log Po/w (SILICOS-IT) :
2.19
Consensus Log Po/w :
1.43
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.22
Solubility :
0.184 mg/ml ; 0.000607 mol/l
Class :
Soluble
Log S (Ali) :
-2.66
Solubility :
0.663 mg/ml ; 0.00219 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.58
Solubility :
0.00807 mg/ml ; 0.0000266 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
3.23
Safety of [ 876316-33-5 ]
Application In Synthesis of [ 876316-33-5 ]
* 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 [ 876316-33-5 ]
1
[ 110-91-8 ]
[ 377780-72-8 ]
[ 876316-33-5 ]
2
[ 10316-00-4 ]
[ 73183-34-3 ]
[ 876316-33-5 ]
Yield Reaction Conditions Operation in experiment
79%
With bis(η4 -1,5-cyclooctadiene)-di-μ-methoxy-diiridium(I) In tetrahydrofuran at 80℃; for 12h; Inert atmosphere; Glovebox; Sealed tube;
Reference:
[1]Mahamudul Hassan, Mirja Md; Mondal, Biplab; Singh, Sukriti; Haldar, Chabush; Chaturvedi, Jagriti; Bisht, Ranjana; Sunoj, Raghavan B.; Chattopadhyay, Buddhadeb
[Journal of Organic Chemistry, 2022, vol. 87, # 6, p. 4360 - 4375]