Alternatived Products of [ 122833-58-3 ]
Product Details of [ 122833-58-3 ]
CAS No. : 122833-58-3
MDL No. : MFCD03411210
Formula :
C8 H18 N2 O4 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : JUWLQVLCYRNWSV-HTQZYQBOSA-N
M.W :
270.37
Pubchem ID : 11043842
Synonyms :
Calculated chemistry of [ 122833-58-3 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
0
Fraction Csp3 :
1.0
Num. rotatable bonds :
4
Num. H-bond acceptors :
6.0
Num. H-bond donors :
2.0
Molar Refractivity :
61.99
TPSA :
109.1 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) :
-8.11 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.61
Log Po/w (XLOGP3) :
-0.23
Log Po/w (WLOGP) :
1.56
Log Po/w (MLOGP) :
-1.29
Log Po/w (SILICOS-IT) :
-1.34
Consensus Log Po/w :
-0.14
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.11
Solubility :
21.1 mg/ml ; 0.0781 mol/l
Class :
Very soluble
Log S (Ali) :
-1.6
Solubility :
6.73 mg/ml ; 0.0249 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.81
Solubility :
4.14 mg/ml ; 0.0153 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
3.46
Safety of [ 122833-58-3 ]
Application In Synthesis of [ 122833-58-3 ]
* 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 [ 122833-58-3 ]
Downstream synthetic route of [ 122833-58-3 ]
1
[ 20439-47-8 ]
[ 124-63-0 ]
[ 122833-58-3 ]
Reference:
[1] Journal of Medicinal Chemistry, 2009, vol. 52, # 3, p. 840 - 851
[2] Tetrahedron, 1992, vol. 48, # 27, p. 5691 - 5700
[3] Tetrahedron Letters, 1995, vol. 36, # 13, p. 2219 - 2222
1
[ 20439-47-8 ]
[ 124-63-0 ]
[ 122833-58-3 ]
2
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[ 122833-58-3 ]
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[ No CAS ]
3
[ 122833-58-3 ]
(3aR,7aR)-2-Chloro-1,3-bis-methanesulfonyl-octahydro-benzo[1,3,2]diazaphosphole
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4
[ 122833-58-3 ]
[ 644-97-3 ]
(3aR,7aR)-1,3-Bis-methanesulfonyl-2-phenyl-octahydro-benzo[1,3,2]diazaphosphole
[ No CAS ]
5
[ 122833-58-3 ]
[ 108-18-9 ]
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6
[ 122833-58-3 ]
[ 100-46-9 ]
Benzyl-((3aR,7aR)-1,3-bis-methanesulfonyl-octahydro-benzo[1,3,2]diazaphosphol-2-yl)-amine
[ No CAS ]
7
[ 122833-58-3 ]
((3aR,7aR)-1,3-Bis-methanesulfonyl-octahydro-benzo[1,3,2]diazaphosphol-2-yl)-dimethyl-amine
[ No CAS ]