Alternatived Products of [ 66909-37-3 ]
Product Details of [ 66909-37-3 ]
CAS No. : 66909-37-3
MDL No. : MFCD09881218
Formula :
C7 H7 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : N/A
M.W : 153.14 g/mol
Pubchem ID : -
Synonyms :
Calculated chemistry of of [ 66909-37-3 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.14
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
38.99
TPSA :
70.16 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) :
-7.35 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.85
Log Po/w (XLOGP3) :
-0.17
Log Po/w (WLOGP) :
0.38
Log Po/w (MLOGP) :
0.2
Log Po/w (SILICOS-IT) :
1.32
Consensus Log Po/w :
0.52
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.85
Water Solubility
Log S (ESOL) :
-1.02
Solubility :
14.6 mg/ml ; 0.0955 mol/l
Class :
Very soluble
Log S (Ali) :
-0.85
Solubility :
21.7 mg/ml ; 0.142 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.68
Solubility :
3.22 mg/ml ; 0.021 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.48