Drug Information

Drug ID:  NPD2241
Drug Name:  
Molecular Formula:  C16H25NO4S
Canonical SMILES:  CCOCC(COc1ccc(cc1)[N-]C(=O)CC[S+](C)C)[OH2+]
Standard InCHI:  InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1
Standard InCHIKey:  DYZJXZOQQRXDLE-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2241

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
Intermediate Similarity 0.7485 NPC220560
Intermediate Similarity 0.7425 NPC290069
Intermediate Similarity 0.7403 NPC260601
Intermediate Similarity 0.7338 NPC168750
Intermediate Similarity 0.7319 NPC264782
Intermediate Similarity 0.7273 NPC476462
Intermediate Similarity 0.7048 NPC292143
Intermediate Similarity 0.7048 NPC139506
Intermediate Similarity 0.703 NPC19023
Intermediate Similarity 0.7007 NPC315632
Remote Similarity 0.6981 NPC473769
Remote Similarity 0.6859 NPC476475
Remote Similarity 0.6848 NPC112766
Remote Similarity 0.6842 NPC473987
Remote Similarity 0.6709 NPC204156
Remote Similarity 0.6707 NPC70549
Remote Similarity 0.6704 NPC262725
Remote Similarity 0.6688 NPC307682
Remote Similarity 0.657 NPC471652
Remote Similarity 0.6548 NPC315257
Remote Similarity 0.6529 NPC320064
Remote Similarity 0.6525 NPC76327
Remote Similarity 0.6503 NPC226914
Remote Similarity 0.6497 NPC297584
Remote Similarity 0.6471 NPC314948
Remote Similarity 0.6463 NPC189908
Remote Similarity 0.6457 NPC471648
Remote Similarity 0.642 NPC123761
Remote Similarity 0.6402 NPC97004
Remote Similarity 0.6402 NPC136951
Remote Similarity 0.6402 NPC161155
Remote Similarity 0.6383 NPC478049
Remote Similarity 0.6374 NPC301163
Remote Similarity 0.637 NPC322735
Remote Similarity 0.6364 NPC250476
Remote Similarity 0.6364 NPC97282
Remote Similarity 0.6343 NPC318429
Remote Similarity 0.6337 NPC93653
Remote Similarity 0.6322 NPC70172
Remote Similarity 0.6306 NPC231382
Remote Similarity 0.6303 NPC473874
Remote Similarity 0.6296 NPC36434
Remote Similarity 0.6289 NPC132308
Remote Similarity 0.6258 NPC298821
Remote Similarity 0.6257 NPC10875
Remote Similarity 0.6257 NPC10730
Remote Similarity 0.6237 NPC14339
Remote Similarity 0.6236 NPC73280
Remote Similarity 0.6226 NPC208022
Remote Similarity 0.6223 NPC471825
Remote Similarity 0.6216 NPC329190
Remote Similarity 0.6214 NPC70201
Remote Similarity 0.6207 NPC57105
Remote Similarity 0.6198 NPC127178
Remote Similarity 0.6193 NPC314861
Remote Similarity 0.6164 NPC46844
Remote Similarity 0.6154 NPC17537
Remote Similarity 0.6149 NPC231862
Remote Similarity 0.6146 NPC148124
Remote Similarity 0.6143 NPC132725
Remote Similarity 0.6138 NPC279401
Remote Similarity 0.6138 NPC79293
Remote Similarity 0.6134 NPC311357
Remote Similarity 0.6126 NPC472191
Remote Similarity 0.612 NPC288305
Remote Similarity 0.6114 NPC230942
Remote Similarity 0.6114 NPC315498
Remote Similarity 0.6111 NPC196708
Remote Similarity 0.6111 NPC41594
Remote Similarity 0.6098 NPC99724
Remote Similarity 0.6096 NPC255721
Remote Similarity 0.6089 NPC310894
Remote Similarity 0.6085 NPC473004
Remote Similarity 0.6084 NPC308197
Remote Similarity 0.6074 NPC106606
Remote Similarity 0.6071 NPC146370
Remote Similarity 0.6069 NPC44836
Remote Similarity 0.6069 NPC194034
Remote Similarity 0.6064 NPC474059
Remote Similarity 0.6061 NPC314113
Remote Similarity 0.6057 NPC306366
Remote Similarity 0.6054 NPC9336
Remote Similarity 0.6051 NPC141739
Remote Similarity 0.6051 NPC320242
Remote Similarity 0.6051 NPC136112
Remote Similarity 0.6045 NPC204179
Remote Similarity 0.6044 NPC283152
Remote Similarity 0.6037 NPC321285
Remote Similarity 0.603 NPC477160
Remote Similarity 0.6029 NPC248903
Remote Similarity 0.6021 NPC230313
Remote Similarity 0.6021 NPC243626
Remote Similarity 0.6013 NPC218323
Remote Similarity 0.6 NPC85482
Remote Similarity 0.6 NPC47986
Remote Similarity 0.599 NPC217903
Remote Similarity 0.5988 NPC169766
Remote Similarity 0.5988 NPC266425
Remote Similarity 0.5987 NPC323948
Remote Similarity 0.5981 NPC26928
Remote Similarity 0.5978 NPC222592
Remote Similarity 0.5978 NPC168486
Remote Similarity 0.5968 NPC302235
Remote Similarity 0.5966 NPC235628
Remote Similarity 0.5963 NPC313466
Remote Similarity 0.5957 NPC313918
Remote Similarity 0.5955 NPC299582
Remote Similarity 0.5955 NPC469479
Remote Similarity 0.5952 NPC470404
Remote Similarity 0.5952 NPC470394
Remote Similarity 0.5952 NPC470403
Remote Similarity 0.5949 NPC138830
Remote Similarity 0.5946 NPC329358
Remote Similarity 0.5946 NPC95977
Remote Similarity 0.5946 NPC116096
Remote Similarity 0.5941 NPC116178
Remote Similarity 0.5939 NPC473460
Remote Similarity 0.5938 NPC283079
Remote Similarity 0.5928 NPC204546
Remote Similarity 0.5926 NPC274732
Remote Similarity 0.5926 NPC477186
Remote Similarity 0.5926 NPC470392
Remote Similarity 0.5924 NPC316161
Remote Similarity 0.5922 NPC288110
Remote Similarity 0.5917 NPC477556
Remote Similarity 0.5915 NPC314803
Remote Similarity 0.5914 NPC469831
Remote Similarity 0.5912 NPC258773
Remote Similarity 0.5907 NPC108847
Remote Similarity 0.5906 NPC242000
Remote Similarity 0.5903 NPC192596
Remote Similarity 0.5902 NPC129624
Remote Similarity 0.5902 NPC194724
Remote Similarity 0.5902 NPC168153
Remote Similarity 0.5901 NPC200555
Remote Similarity 0.5901 NPC196026
Remote Similarity 0.5896 NPC219383
Remote Similarity 0.5896 NPC284348
Remote Similarity 0.5895 NPC45389
Remote Similarity 0.5894 NPC142319
Remote Similarity 0.5892 NPC85613
Remote Similarity 0.5892 NPC5167
Remote Similarity 0.5882 NPC313414
Remote Similarity 0.5882 NPC470395
Remote Similarity 0.5876 NPC285635
Remote Similarity 0.5875 NPC172403
Remote Similarity 0.5873 NPC66083
Remote Similarity 0.5871 NPC160120
Remote Similarity 0.5871 NPC263835
Remote Similarity 0.5871 NPC471308
Remote Similarity 0.5871 NPC289330
Remote Similarity 0.5871 NPC41801
Remote Similarity 0.5871 NPC53596
Remote Similarity 0.5871 NPC17388
Remote Similarity 0.5868 NPC189724
Remote Similarity 0.5868 NPC212850
Remote Similarity 0.5868 NPC83289
Remote Similarity 0.5866 NPC254700
Remote Similarity 0.5866 NPC24954
Remote Similarity 0.5864 NPC475411
Remote Similarity 0.5862 NPC127996
Remote Similarity 0.5862 NPC26872
Remote Similarity 0.5859 NPC207971
Remote Similarity 0.5855 NPC222982
Remote Similarity 0.5855 NPC198401
Remote Similarity 0.5851 NPC473007
Remote Similarity 0.5844 NPC101503
Remote Similarity 0.5844 NPC228907
Remote Similarity 0.5843 NPC199737
Remote Similarity 0.5843 NPC72291
Remote Similarity 0.5842 NPC25961
Remote Similarity 0.5833 NPC321166
Remote Similarity 0.5833 NPC51633
Remote Similarity 0.5829 NPC314659
Remote Similarity 0.5829 NPC268077
Remote Similarity 0.5828 NPC471953
Remote Similarity 0.5828 NPC97870
Remote Similarity 0.5828 NPC307123
Remote Similarity 0.5828 NPC247018
Remote Similarity 0.5824 NPC470824
Remote Similarity 0.5824 NPC471604
Remote Similarity 0.5822 NPC470393
Remote Similarity 0.5821 NPC308392
Remote Similarity 0.582 NPC33902
Remote Similarity 0.582 NPC276674
Remote Similarity 0.5815 NPC473432
Remote Similarity 0.5813 NPC233559
Remote Similarity 0.5812 NPC473008
Remote Similarity 0.581 NPC18402
Remote Similarity 0.5808 NPC231572
Remote Similarity 0.5806 NPC283810
Remote Similarity 0.5806 NPC256369
Remote Similarity 0.5801 NPC470971
Remote Similarity 0.5801 NPC469505
Remote Similarity 0.58 NPC471736
Remote Similarity 0.5798 NPC320394
Remote Similarity 0.5793 NPC311660
Remote Similarity 0.5792 NPC471561
Remote Similarity 0.5789 NPC21425
Remote Similarity 0.5789 NPC206251

Drug Structure

External Identifiers

TTD   DIB006884
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  328.16
ALogP  -0.3665
MLogP  2.56
XLogP  2.472
HDA  3
HBD  1
Rotatable Bonds  15
TPSA  35.53
RO5 Violation  1