Alternatived Products of [ 85227-98-1 ]
Product Details of [ 85227-98-1 ]
CAS No. : 85227-98-1
MDL No. : MFCD00057886
Formula :
C9 H14 N2 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : GLEOIKLQBZNKJZ-WDSKDSINSA-N
M.W :
230.22
Pubchem ID : 7079450
Synonyms :
Calculated chemistry of [ 85227-98-1 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.67
Num. rotatable bonds :
6
Num. H-bond acceptors :
6.0
Num. H-bond donors :
4.0
Molar Refractivity :
56.52
TPSA :
115.73 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-10.97 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.19
Log Po/w (XLOGP3) :
-4.6
Log Po/w (WLOGP) :
-1.6
Log Po/w (MLOGP) :
-1.27
Log Po/w (SILICOS-IT) :
-0.86
Consensus Log Po/w :
-1.63
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
2.03
Solubility :
24500.0 mg/ml ; 106.0 mol/l
Class :
Highly soluble
Log S (Ali) :
2.79
Solubility :
143000.0 mg/ml ; 619.0 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-0.02
Solubility :
220.0 mg/ml ; 0.955 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.74