Drug Information

Drug ID:  NPD1777
Drug Name:  S-Adenosyl Methionine
Molecular Formula:  C15H22N6O5S
Canonical SMILES:  C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])N
Standard InCHI:  InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
Standard InCHIKey:  MEFKEPWMEQBLKI-AIRLBKTGSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1777

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC325906
High Similarity 0.9933 NPC324484
High Similarity 0.9267 NPC328479
High Similarity 0.9091 NPC195140
High Similarity 0.9067 NPC136349
High Similarity 0.8642 NPC290959
High Similarity 0.8533 NPC317821
Intermediate Similarity 0.8377 NPC189068
Intermediate Similarity 0.8323 NPC219313
Intermediate Similarity 0.8323 NPC309832
Intermediate Similarity 0.8312 NPC156461
Intermediate Similarity 0.8312 NPC107374
Intermediate Similarity 0.8312 NPC21448
Intermediate Similarity 0.8258 NPC164665
Intermediate Similarity 0.8205 NPC269827
Intermediate Similarity 0.8199 NPC239737
Intermediate Similarity 0.8182 NPC229974
Intermediate Similarity 0.817 NPC209525
Intermediate Similarity 0.817 NPC161659
Intermediate Similarity 0.8065 NPC314152
Intermediate Similarity 0.8063 NPC472816
Intermediate Similarity 0.8 NPC211025
Intermediate Similarity 0.8 NPC185991
Intermediate Similarity 0.8 NPC85689
Intermediate Similarity 0.7987 NPC129756
Intermediate Similarity 0.7963 NPC174802
Intermediate Similarity 0.795 NPC321814
Intermediate Similarity 0.7925 NPC121222
Intermediate Similarity 0.7901 NPC164952
Intermediate Similarity 0.7901 NPC302778
Intermediate Similarity 0.7901 NPC212551
Intermediate Similarity 0.7901 NPC130586
Intermediate Similarity 0.7888 NPC161224
Intermediate Similarity 0.7866 NPC226245
Intermediate Similarity 0.7866 NPC316618
Intermediate Similarity 0.7849 NPC189261
Intermediate Similarity 0.7826 NPC150853
Intermediate Similarity 0.7805 NPC224076
Intermediate Similarity 0.7738 NPC323091
Intermediate Similarity 0.773 NPC207633
Intermediate Similarity 0.7692 NPC33996
Intermediate Similarity 0.7684 NPC24589
Intermediate Similarity 0.7654 NPC282458
Intermediate Similarity 0.7654 NPC78941
Intermediate Similarity 0.759 NPC52238
Intermediate Similarity 0.7545 NPC54320
Intermediate Similarity 0.7545 NPC311197
Intermediate Similarity 0.7545 NPC313754
Intermediate Similarity 0.7452 NPC320818
Intermediate Similarity 0.7305 NPC321052
Intermediate Similarity 0.7288 NPC313897
Intermediate Similarity 0.7288 NPC326529
Intermediate Similarity 0.7257 NPC326082
Intermediate Similarity 0.7247 NPC324198
Intermediate Similarity 0.7247 NPC319100
Intermediate Similarity 0.7241 NPC261595
Intermediate Similarity 0.7235 NPC93365
Intermediate Similarity 0.72 NPC324033
Intermediate Similarity 0.72 NPC321458
Intermediate Similarity 0.7173 NPC276373
Intermediate Similarity 0.7135 NPC5802
Intermediate Similarity 0.7098 NPC157821
Intermediate Similarity 0.7025 NPC246193
Intermediate Similarity 0.7025 NPC104011
Remote Similarity 0.6957 NPC262926
Remote Similarity 0.6914 NPC61198
Remote Similarity 0.6898 NPC313514
Remote Similarity 0.6882 NPC326694
Remote Similarity 0.6766 NPC315642
Remote Similarity 0.6766 NPC74306
Remote Similarity 0.6728 NPC324009
Remote Similarity 0.6727 NPC30326
Remote Similarity 0.6707 NPC186619
Remote Similarity 0.6687 NPC319221
Remote Similarity 0.6686 NPC89147
Remote Similarity 0.6686 NPC274384
Remote Similarity 0.6686 NPC317746
Remote Similarity 0.6647 NPC64705
Remote Similarity 0.6647 NPC232408
Remote Similarity 0.6627 NPC251233
Remote Similarity 0.6627 NPC318590
Remote Similarity 0.6627 NPC211820
Remote Similarity 0.6588 NPC177169
Remote Similarity 0.6524 NPC57279
Remote Similarity 0.6393 NPC33382
Remote Similarity 0.6392 NPC327579
Remote Similarity 0.6359 NPC125659
Remote Similarity 0.6359 NPC168702
Remote Similarity 0.6319 NPC14590
Remote Similarity 0.6291 NPC476564
Remote Similarity 0.629 NPC222174
Remote Similarity 0.62 NPC87981
Remote Similarity 0.62 NPC174114
Remote Similarity 0.6196 NPC180493
Remote Similarity 0.6196 NPC248007
Remote Similarity 0.6175 NPC321393
Remote Similarity 0.6137 NPC150447
Remote Similarity 0.6135 NPC109322
Remote Similarity 0.6105 NPC210947
Remote Similarity 0.6075 NPC250178
Remote Similarity 0.6073 NPC164845
Remote Similarity 0.6018 NPC160666
Remote Similarity 0.6012 NPC287876
Remote Similarity 0.6012 NPC139776
Remote Similarity 0.6 NPC313504
Remote Similarity 0.5989 NPC472834
Remote Similarity 0.5987 NPC312187
Remote Similarity 0.5987 NPC4837
Remote Similarity 0.5952 NPC14330
Remote Similarity 0.5899 NPC327477
Remote Similarity 0.5872 NPC126634
Remote Similarity 0.5871 NPC18335
Remote Similarity 0.587 NPC472833
Remote Similarity 0.5829 NPC470139
Remote Similarity 0.5819 NPC324815
Remote Similarity 0.5811 NPC107160
Remote Similarity 0.5796 NPC158055
Remote Similarity 0.5789 NPC103388
Remote Similarity 0.5787 NPC217656
Remote Similarity 0.5775 NPC18308
Remote Similarity 0.5775 NPC472832
Remote Similarity 0.5767 NPC189314
Remote Similarity 0.5751 NPC314774
Remote Similarity 0.5751 NPC315126
Remote Similarity 0.5747 NPC470140
Remote Similarity 0.5733 NPC21461
Remote Similarity 0.5714 NPC470141
Remote Similarity 0.5706 NPC286696
Remote Similarity 0.5706 NPC185903
Remote Similarity 0.5679 NPC313547
Remote Similarity 0.5671 NPC68938
Remote Similarity 0.5667 NPC89139
Remote Similarity 0.5667 NPC174020
Remote Similarity 0.5659 NPC244700
Remote Similarity 0.565 NPC296437
Remote Similarity 0.5622 NPC265111
Remote Similarity 0.5618 NPC470266

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  398.14
ALogP  -3.8175
MLogP  1.79
XLogP  -3.865
HDA  11
HBD  4
Rotatable Bonds  13
TPSA  185.46
RO5 Violation  1