Alternatived Products of [ 41658-60-0 ]
Product Details of [ 41658-60-0 ]
CAS No. : 41658-60-0
MDL No. : MFCD00237980
Formula :
C10 H14 N4 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MDCTVRUPVLZSPG-BQBZGAKWSA-N
M.W :
270.24
Pubchem ID : 7020094
Synonyms :
Chemical Name : L-Histidyl-L-aspartic acid
Calculated chemistry of [ 41658-60-0 ]
Physicochemical Properties
Num. heavy atoms :
19
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.4
Num. rotatable bonds :
8
Num. H-bond acceptors :
7.0
Num. H-bond donors :
5.0
Molar Refractivity :
61.65
TPSA :
158.4 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-11.04 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-0.33
Log Po/w (XLOGP3) :
-4.36
Log Po/w (WLOGP) :
-1.68
Log Po/w (MLOGP) :
-2.35
Log Po/w (SILICOS-IT) :
-0.99
Consensus Log Po/w :
-1.94
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
1.56
Solubility :
9920.0 mg/ml ; 36.7 mol/l
Class :
Highly soluble
Log S (Ali) :
1.65
Solubility :
12000.0 mg/ml ; 44.3 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-0.53
Solubility :
79.4 mg/ml ; 0.294 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.14
Application In Synthesis of [ 41658-60-0 ]
* 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 [ 41658-60-0 ]
1
N-Boc-Nim -tosylhistidylaspartic acid dibenzyl ester
[ No CAS ]
[ 41658-60-0 ]
Yield Reaction Conditions Operation in experiment
With dimethylsulfide; trifluorormethanesulfonic acid; hydrogen; trifluoroacetic acid 1.) methanol, glacial acetic acid, room temp.; 2.) 7 h at 40 deg C; Yield given. Multistep reaction;