Alternatived Products of [ 1246888-90-3 ]
Product Details of [ 1246888-90-3 ]
CAS No. : 1246888-90-3
MDL No. : MFCD30748198
Formula :
C19 H23 O3 P
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
330.36
Pubchem ID : -
Synonyms :
Calculated chemistry of [ 1246888-90-3 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.37
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
97.17
TPSA :
41.28 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.55 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.57
Log Po/w (XLOGP3) :
3.89
Log Po/w (WLOGP) :
4.63
Log Po/w (MLOGP) :
3.16
Log Po/w (SILICOS-IT) :
5.59
Consensus Log Po/w :
4.17
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.46
Solubility :
0.0114 mg/ml ; 0.0000346 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.45
Solubility :
0.0116 mg/ml ; 0.0000351 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.48
Solubility :
0.00011 mg/ml ; 0.000000334 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.72
Safety of [ 1246888-90-3 ]
Application In Synthesis of [ 1246888-90-3 ]
* 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.
Downstream synthetic route of [ 1246888-90-3 ]
1
[ 1202032-99-2 ]
[ 1246888-90-3 ]
2
[ 1373432-34-8 ]
[ 1246888-90-3 ]
Reference:
[1]Chemical Communications,2013,vol. 49,p. 9959 - 9961
[2]Organic Letters,2012,vol. 14,p. 2258 - 2261
[3]Journal of Organic Chemistry,2016,vol. 81,p. 745 - 750
[4]Journal of Organic Chemistry,2016,vol. 81,p. 729 - 736
[5]ACS Catalysis,2018,vol. 8,p. 10190 - 10209
3
[ 23112-96-1 ]
[ 1246888-90-3 ]
4
[ 1202032-99-2 ]
[ 151-10-0 ]
[ 1246888-90-3 ]
5
[ 1202032-99-2 ]
[ 23112-96-1 ]
[ 1246888-90-3 ]
6
[ 64443-05-6 ]
[ 1246888-90-3 ]
[Cu(I)((S)-BIDIME)(MeCN)2 ]PF6
[ No CAS ]