| Collection |
D4 : TTD |
| Chemical Name |
CH4474 ( From PubChem : M E T H O T R E X A T E H Y D R A T E ) |
| FDA |
NPC |
WHO |
Indian |
Australia |
China |
Traditional
Herbal |
Clinical
Trail |
| Not | Not | Not | Not | Not | Not | Not | Not |
|
Molecular
Weight |
Hydrogen Bond
Donor Count |
Hydrogen Bond
Acceptor Count |
cLogP |
Lipinski Rule |
| 472.455 g/mol |
6 |
14 |
1.7574 |
False(2/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / C 2 0 H 2 2 N 8 O 5 . H 2 O / c 1 - 2 8 ( 9 - 1 1 - 8 - 2 3 - 1 7 - 1 5 ( 2 4 - 1 1 ) 1 6 ( 2 1 ) 2 6 - 2 0 ( 2 2 ) 2 7 - 1 7 ) 1 2 - 4 - 2 - 1 0 ( 3 - 5 - 1 2 ) 1 8 ( 3 1 ) 2 5 - 1 3 ( 1 9 ( 3 2 ) 3 3 ) 6 - 7 - 1 4 ( 2 9 ) 3 0 ; / h 2 - 5 , 8 , 1 3 H , 6 - 7 , 9 H 2 , 1 H 3 , ( H , 2 5 , 3 1 ) ( H , 2 9 , 3 0 ) ( H , 3 2 , 3 3 ) ( H 4 , 2 1 , 2 2 , 2 3 , 2 6 , 2 7 ) ; 1 H 2 / t 1 3 - ; / m 0 . / s 1 |
| InChIKey |
F P J Y M U Q S R F J S E W - Z O W N Y O T G S A - N
|
| Links |
|
Gene
(4 /
4)
⊖ Less
|
|
| Download gene sets |
gmt, text, Detailed text
|
