Alternatived Products of [ 562098-07-1 ]
Product Details of [ 562098-07-1 ]
CAS No. : 562098-07-1
MDL No. : MFCD02179491
Formula :
C15 H21 BO4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WLUHPTQLRDLBIF-UHFFFAOYSA-N
M.W :
276.14
Pubchem ID : 5107253
Synonyms :
Calculated chemistry of [ 562098-07-1 ]
Physicochemical Properties
Num. heavy atoms :
20
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.53
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
78.78
TPSA :
44.76 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.14 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
2.6
Log Po/w (WLOGP) :
1.9
Log Po/w (MLOGP) :
1.53
Log Po/w (SILICOS-IT) :
2.16
Consensus Log Po/w :
1.64
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.15
Solubility :
0.196 mg/ml ; 0.000711 mol/l
Class :
Soluble
Log S (Ali) :
-3.19
Solubility :
0.179 mg/ml ; 0.000647 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.48
Solubility :
0.00923 mg/ml ; 0.0000334 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
3.15
Safety of [ 562098-07-1 ]