Alternatived Products of [ 852227-97-5 ]
Product Details of [ 852227-97-5 ]
CAS No. : 852227-97-5
MDL No. : MFCD07368528
Formula :
C17 H26 BNO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IIUXWPXCCXVCPD-UHFFFAOYSA-N
M.W :
287.21
Pubchem ID : 4961251
Synonyms :
Calculated chemistry of [ 852227-97-5 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.65
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
92.37
TPSA :
21.7 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) :
-5.3 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
3.88
Log Po/w (WLOGP) :
2.6
Log Po/w (MLOGP) :
2.42
Log Po/w (SILICOS-IT) :
2.45
Consensus Log Po/w :
2.27
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.14
Solubility :
0.0206 mg/ml ; 0.0000717 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.03
Solubility :
0.0266 mg/ml ; 0.0000926 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-4.71
Solubility :
0.00554 mg/ml ; 0.0000193 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.97
Safety of [ 852227-97-5 ]