Alternatived Products of [ 131690-57-8 ]
Product Details of [ 131690-57-8 ]
CAS No. : 131690-57-8
MDL No. : MFCD01318245
Formula :
C10 H13 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : NYTANCDDCQVQHG-SECBINFHSA-N
M.W : 195.22 g/mol
Pubchem ID : 684096
Synonyms :
Calculated chemistry of [ 131690-57-8 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.3
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
51.99
TPSA :
72.55 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) :
-8.51 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.38
Log Po/w (XLOGP3) :
-1.43
Log Po/w (WLOGP) :
0.85
Log Po/w (MLOGP) :
0.82
Log Po/w (SILICOS-IT) :
0.9
Consensus Log Po/w :
0.5
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-0.2
Solubility :
122.0 mg/ml ; 0.627 mol/l
Class :
Very soluble
Log S (Ali) :
0.41
Solubility :
501.0 mg/ml ; 2.57 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-2.0
Solubility :
1.97 mg/ml ; 0.0101 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.68
Safety of [ 131690-57-8 ]
Application In Synthesis of [ 131690-57-8 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 131690-57-8 ]
1
[ 6230-11-1 ]
[ 131690-57-8 ]
2
[ 28920-43-6 ]
[ 131690-57-8 ]
[ 511272-33-6 ]
Yield Reaction Conditions Operation in experiment
69%
With sodium carbonate In water; acetone
Reference:
[1]Terracciano, Stefania; Bruno, Ines; D'Amico, Elisabetta; Bifulco, Giuseppe; Zampella, Angela; Sepe, Valentina; Smith, Charles D.; Riccio, Raffaele
[Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 13, p. 6580 - 6588]
3
[ 943-89-5 ]
[ 6230-11-1 ]
[ 131690-57-8 ]
4
[ 5678-45-5 ]
[ 943-89-5 ]
[ 6230-11-1 ]
[ 131690-57-8 ]