Alternatived Products of [ 128611-93-8 ]
Product Details of [ 128611-93-8 ]
CAS No. : 128611-93-8
MDL No. : MFCD00082848
Formula :
C12 H10 BrNO5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SZDNRTVADOCWKU-UHFFFAOYSA-N
M.W :
328.12
Pubchem ID : 598169
Synonyms :
Calculated chemistry of [ 128611-93-8 ]
Physicochemical Properties
Num. heavy atoms :
19
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.25
Num. rotatable bonds :
5
Num. H-bond acceptors :
5.0
Num. H-bond donors :
0.0
Molar Refractivity :
71.0
TPSA :
72.91 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.01 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.28
Log Po/w (XLOGP3) :
1.82
Log Po/w (WLOGP) :
1.63
Log Po/w (MLOGP) :
2.03
Log Po/w (SILICOS-IT) :
1.63
Consensus Log Po/w :
1.88
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.92
Solubility :
0.39 mg/ml ; 0.00119 mol/l
Class :
Soluble
Log S (Ali) :
-2.97
Solubility :
0.351 mg/ml ; 0.00107 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.28
Solubility :
0.171 mg/ml ; 0.000522 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.43
Safety of [ 128611-93-8 ]