Alternatived Products of [ 65-29-2 ]
Product Details of [ 65-29-2 ]
CAS No. : 65-29-2
MDL No. :
Formula :
C30 H60 I3 N3 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : REEUVFCVXKWOFE-UHFFFAOYSA-K
M.W :
891.53
Pubchem ID : 6172
Synonyms :
Gallamine (iodide)
Chemical Name : 2,2',2''-(Benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethanaminium) iodide
Calculated chemistry of [ 65-29-2 ]
Physicochemical Properties
Num. heavy atoms :
39
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.8
Num. rotatable bonds :
21
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
196.05
TPSA :
27.69 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.14 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-10.45
Log Po/w (XLOGP3) :
7.88
Log Po/w (WLOGP) :
-3.54
Log Po/w (MLOGP) :
-6.33
Log Po/w (SILICOS-IT) :
5.88
Consensus Log Po/w :
-1.31
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
3.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-9.06
Solubility :
0.000000777 mg/ml ; 0.0000000009 mol/l
Class :
Poorly soluble
Log S (Ali) :
-8.31
Solubility :
0.00000437 mg/ml ; 0.0000000049 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-11.15
Solubility :
0.0000000063 mg/ml ; 0.0 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.67
Application In Synthesis of [ 65-29-2 ]
* 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 [ 65-29-2 ]
Downstream synthetic route of [ 65-29-2 ]
1
[ 153-76-4 ]
[ 75-03-6 ]
[ 65-29-2 ]
Yield Reaction Conditions Operation in experiment
With ethanol
2
[ 65-29-2 ]
[ CAS Unavailable ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
In aq. phosphate buffer at 24.84℃;
Reference:
[1]Zhao, Yibo; Chen, Longming; Chen, Junyi; Li, Jian; Meng, Qingbin; Sue, Andrew C.-H.; Li, Chunju
[Chemical Communications, 2023, vol. 59, # 39, p. 5858 - 5861]