Alternatived Products of [ 39513-47-8 ]
Product Details of [ 39513-47-8 ]
CAS No. : 39513-47-8
MDL No. : MFCD28064065
Formula :
C9 H12 N2 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : NBPWUCASXSGJQX-UHFFFAOYSA-N
M.W :
212.20
Pubchem ID : 86775671
Synonyms :
Calculated chemistry of [ 39513-47-8 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.44
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
53.57
TPSA :
70.3 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) :
-7.72 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.95
Log Po/w (XLOGP3) :
-0.18
Log Po/w (WLOGP) :
-0.74
Log Po/w (MLOGP) :
-0.06
Log Po/w (SILICOS-IT) :
0.2
Consensus Log Po/w :
0.24
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.14
Solubility :
15.4 mg/ml ; 0.0724 mol/l
Class :
Very soluble
Log S (Ali) :
-0.84
Solubility :
30.6 mg/ml ; 0.144 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.08
Solubility :
17.7 mg/ml ; 0.0834 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.14