Alternatived Products of [ 150258-68-7 ]
Product Details of [ 150258-68-7 ]
CAS No. : 150258-68-7
MDL No. : N/A
Formula :
C11 H11 N5 O6 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : GKVBQTUDNBQJLK-UHFFFAOYSA-N
M.W :
373.36
Pubchem ID : 136670058
Synonyms :
Calculated chemistry of [ 150258-68-7 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
11
Fraction Csp3 :
0.18
Num. rotatable bonds :
7
Num. H-bond acceptors :
8.0
Num. H-bond donors :
3.0
Molar Refractivity :
82.09
TPSA :
196.83 Ų
Pharmacokinetics
GI absorption :
Low
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) :
-8.36 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.56
Log Po/w (XLOGP3) :
0.31
Log Po/w (WLOGP) :
0.72
Log Po/w (MLOGP) :
-1.55
Log Po/w (SILICOS-IT) :
0.39
Consensus Log Po/w :
0.09
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.23
Solubility :
2.21 mg/ml ; 0.00592 mol/l
Class :
Soluble
Log S (Ali) :
-4.01
Solubility :
0.0368 mg/ml ; 0.0000986 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-3.36
Solubility :
0.163 mg/ml ; 0.000438 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.3
Safety of [ 150258-68-7 ]
Application In Synthesis of [ 150258-68-7 ]
* 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.
Upstream synthesis route of [ 150258-68-7 ]
Downstream synthetic route of [ 150258-68-7 ]
1
[ 79277-27-3 ]
[ 150258-68-7 ]
Yield Reaction Conditions Operation in experiment
35%
With hydrogenchloride In tetrahydrofuran for 2h;
With pH 4 buffer; water at 28℃; var. pH;
Reference:
[1]Cambon, Jean-Pierre; Bastide, Jean
[Journal of Agricultural and Food Chemistry, 1996, vol. 44, # 1, p. 333 - 337]
[2]Cambon, Jean-Pierre; Bastide, Jean
[Journal of Agricultural and Food Chemistry, 1996, vol. 44, # 1, p. 333 - 337]
2
[ 150258-68-7 ]
[ 59337-93-8 ]
Yield Reaction Conditions Operation in experiment
With pH 4 buffer; water at 28℃; var pH;
3
[ 150258-68-7 ]
1-(methylthiophene-2-carboxylate-3-sulfonyl)-7-acetyltriuret
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With pH 4 buffer; water at 28℃; var pH;
4
[ 79277-27-3 ]
C5 H7 N3 O2
[ No CAS ]
[ 59337-93-8 ]
[ 1668-54-8 ]
[ 59337-97-2 ]
[ 79277-67-1 ]
[ 150258-68-7 ]
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl) urea
[ No CAS ]
[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]sulfamic acid
[ No CAS ]