Alternatived Products of [ 6119-70-6 ]
Product Details of [ 6119-70-6 ]
CAS No. : 6119-70-6
MDL No. : MFCD29075629
Formula :
C40 H58 N4 O12 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
818.97
Pubchem ID : -
Synonyms :
Chemical Name : (R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol sulfate hydrate(2:1:4)
Calculated chemistry of [ 6119-70-6 ]
Physicochemical Properties
Num. heavy atoms :
57
Num. arom. heavy atoms :
20
Fraction Csp3 :
0.45
Num. rotatable bonds :
8
Num. H-bond acceptors :
16.0
Num. H-bond donors :
8.0
Molar Refractivity :
225.88
TPSA :
211.08 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) :
-11.18 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.08
Log Po/w (XLOGP3) :
0.16
Log Po/w (WLOGP) :
5.11
Log Po/w (MLOGP) :
-1.21
Log Po/w (SILICOS-IT) :
3.11
Consensus Log Po/w :
2.05
Druglikeness
Lipinski :
3.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
5.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-4.75
Solubility :
0.0146 mg/ml ; 0.0000178 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.15
Solubility :
0.058 mg/ml ; 0.0000708 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-4.31
Solubility :
0.0403 mg/ml ; 0.0000492 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
7.89
Application In Synthesis of [ 6119-70-6 ]
* 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 [ 6119-70-6 ]
1
[ 6119-70-6 ]
[ 84-55-9 ]
Reference:
[1]Chemisches Zentralblatt,1918,vol. 89,p. 552
[2]Journal of the American Chemical Society,1912,vol. 34,p. 503
Chemische Berichte,1912,vol. 45,p. 527,2833
5
[ 6119-70-6 ]
sulfuric acid
[ No CAS ]
[ 16934-07-9 ]
[ 16934-08-0 ]