Alternatived Products of [ 855953-37-6 ]
Product Details of [ 855953-37-6 ]
CAS No. : 855953-37-6
MDL No. : MFCD00082607
Formula :
C21 H41 BrO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CORVQSQOTLKNEI-UHFFFAOYSA-N
M.W : 405.45
Pubchem ID : 2735569
Synonyms :
Calculated chemistry of [ 855953-37-6 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.95
Num. rotatable bonds :
20
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
112.7
TPSA :
37.3 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-1.89 cm/s
Lipophilicity
Log Po/w (iLOGP) :
5.19
Log Po/w (XLOGP3) :
9.69
Log Po/w (WLOGP) :
7.88
Log Po/w (MLOGP) :
5.68
Log Po/w (SILICOS-IT) :
8.04
Consensus Log Po/w :
7.3
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.85
Water Solubility
Log S (ESOL) :
-7.14
Solubility :
0.0000295 mg/ml ; 0.0000000727 mol/l
Class :
Poorly soluble
Log S (Ali) :
-10.39
Solubility :
0.0000000165 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (SILICOS-IT) :
-8.12
Solubility :
0.00000309 mg/ml ; 0.0000000076 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.84
Safety of [ 855953-37-6 ]