Drug Information

Drug ID:  NPD822
Drug Name:  Bucetin
Molecular Formula:  C12H17NO3
Canonical SMILES:  CCOc1ccc(cc1)NC(=O)CC(O)C
Standard InCHI:  InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
Standard InCHIKey:  LIAWQASKBFCRNR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD822

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 0.7594 NPC264782
Intermediate Similarity 0.7551 NPC476475
Intermediate Similarity 0.75 NPC471652
Intermediate Similarity 0.7467 NPC168750
Intermediate Similarity 0.7417 NPC260601
Intermediate Similarity 0.7285 NPC476462
Intermediate Similarity 0.7267 NPC292143
Intermediate Similarity 0.7267 NPC139506
Intermediate Similarity 0.7239 NPC226914
Intermediate Similarity 0.7229 NPC290069
Intermediate Similarity 0.7186 NPC220560
Intermediate Similarity 0.7143 NPC19023
Intermediate Similarity 0.7039 NPC204156
Remote Similarity 0.6947 NPC70201
Remote Similarity 0.6946 NPC471648
Remote Similarity 0.6897 NPC315632
Remote Similarity 0.6889 NPC76327
Remote Similarity 0.6879 NPC146370
Remote Similarity 0.6852 NPC315257
Remote Similarity 0.6818 NPC47986
Remote Similarity 0.6805 NPC73280
Remote Similarity 0.68 NPC262725
Remote Similarity 0.678 NPC474059
Remote Similarity 0.6733 NPC473987
Remote Similarity 0.6722 NPC230313
Remote Similarity 0.6722 NPC243626
Remote Similarity 0.6711 NPC297584
Remote Similarity 0.6689 NPC250476
Remote Similarity 0.6667 NPC473769
Remote Similarity 0.6646 NPC112766
Remote Similarity 0.6645 NPC208022
Remote Similarity 0.6623 NPC231382
Remote Similarity 0.6614 NPC477160
Remote Similarity 0.6566 NPC301163
Remote Similarity 0.6557 NPC314948
Remote Similarity 0.6554 NPC473007
Remote Similarity 0.6544 NPC256838
Remote Similarity 0.6527 NPC93653
Remote Similarity 0.6509 NPC70172
Remote Similarity 0.6506 NPC70549
Remote Similarity 0.6503 NPC222982
Remote Similarity 0.65 NPC9336
Remote Similarity 0.6471 NPC311660
Remote Similarity 0.6467 NPC141739
Remote Similarity 0.6467 NPC320242
Remote Similarity 0.6467 NPC136112
Remote Similarity 0.6467 NPC478049
Remote Similarity 0.6429 NPC473004
Remote Similarity 0.6429 NPC255721
Remote Similarity 0.6421 NPC478075
Remote Similarity 0.6409 NPC473008
Remote Similarity 0.6403 NPC44836
Remote Similarity 0.6402 NPC14339
Remote Similarity 0.6387 NPC132308
Remote Similarity 0.6384 NPC197335
Remote Similarity 0.6375 NPC308197
Remote Similarity 0.6368 NPC477161
Remote Similarity 0.6364 NPC138830
Remote Similarity 0.6364 NPC322735
Remote Similarity 0.6348 NPC469831
Remote Similarity 0.6348 NPC314659
Remote Similarity 0.6331 NPC231862
Remote Similarity 0.6331 NPC320064
Remote Similarity 0.633 NPC214368
Remote Similarity 0.6323 NPC247018
Remote Similarity 0.6323 NPC307123
Remote Similarity 0.6323 NPC97870
Remote Similarity 0.6319 NPC45389
Remote Similarity 0.6319 NPC329190
Remote Similarity 0.6312 NPC204546
Remote Similarity 0.6304 NPC471825
Remote Similarity 0.6301 NPC471778
Remote Similarity 0.6294 NPC315498
Remote Similarity 0.6294 NPC230942
Remote Similarity 0.6282 NPC169766
Remote Similarity 0.6282 NPC91615
Remote Similarity 0.6279 NPC314861
Remote Similarity 0.6279 NPC127362
Remote Similarity 0.6263 NPC473460
Remote Similarity 0.6258 NPC313466
Remote Similarity 0.6258 NPC286692
Remote Similarity 0.625 NPC26524
Remote Similarity 0.6243 NPC87391
Remote Similarity 0.6242 NPC470441
Remote Similarity 0.6242 NPC173295
Remote Similarity 0.6223 NPC241263
Remote Similarity 0.6221 NPC299582
Remote Similarity 0.6215 NPC283152
Remote Similarity 0.6212 NPC318429
Remote Similarity 0.6211 NPC288759
Remote Similarity 0.6209 NPC218323
Remote Similarity 0.6203 NPC196708
Remote Similarity 0.6201 NPC288305
Remote Similarity 0.6199 NPC57105
Remote Similarity 0.6199 NPC199737
Remote Similarity 0.6199 NPC257763
Remote Similarity 0.6196 NPC473874
Remote Similarity 0.6184 NPC474479
Remote Similarity 0.6182 NPC242000
Remote Similarity 0.6178 NPC41216
Remote Similarity 0.6178 NPC266425
Remote Similarity 0.6176 NPC313918
Remote Similarity 0.6171 NPC310894
Remote Similarity 0.6171 NPC469671
Remote Similarity 0.6171 NPC126676
Remote Similarity 0.617 NPC100863
Remote Similarity 0.6168 NPC284348
Remote Similarity 0.6166 NPC198160
Remote Similarity 0.6164 NPC106606
Remote Similarity 0.6164 NPC316574
Remote Similarity 0.6164 NPC307682
Remote Similarity 0.6154 NPC10875
Remote Similarity 0.6154 NPC95977
Remote Similarity 0.6154 NPC10730
Remote Similarity 0.6149 NPC314113
Remote Similarity 0.6146 NPC301292
Remote Similarity 0.6146 NPC313112
Remote Similarity 0.6146 NPC87714
Remote Similarity 0.6145 NPC283810
Remote Similarity 0.6145 NPC70092
Remote Similarity 0.6141 NPC283207
Remote Similarity 0.614 NPC285635
Remote Similarity 0.614 NPC306366
Remote Similarity 0.6139 NPC251071
Remote Similarity 0.6135 NPC470403
Remote Similarity 0.6135 NPC470404
Remote Similarity 0.6135 NPC470394
Remote Similarity 0.6133 NPC469829
Remote Similarity 0.6131 NPC26872
Remote Similarity 0.6129 NPC283079
Remote Similarity 0.6129 NPC471306
Remote Similarity 0.6129 NPC471321
Remote Similarity 0.6127 NPC469479
Remote Similarity 0.612 NPC66083
Remote Similarity 0.612 NPC469830
Remote Similarity 0.6118 NPC217277
Remote Similarity 0.6118 NPC328267
Remote Similarity 0.6115 NPC470392
Remote Similarity 0.6111 NPC472163
Remote Similarity 0.6108 NPC475411
Remote Similarity 0.6105 NPC127178
Remote Similarity 0.6105 NPC67904
Remote Similarity 0.6099 NPC41594
Remote Similarity 0.6087 NPC242933
Remote Similarity 0.608 NPC85482
Remote Similarity 0.6078 NPC122886
Remote Similarity 0.6076 NPC253476
Remote Similarity 0.6071 NPC108875
Remote Similarity 0.6071 NPC38079
Remote Similarity 0.6067 NPC17388
Remote Similarity 0.6067 NPC473432
Remote Similarity 0.6067 NPC53596
Remote Similarity 0.6067 NPC471308
Remote Similarity 0.6067 NPC160120
Remote Similarity 0.6067 NPC289330
Remote Similarity 0.6064 NPC251090
Remote Similarity 0.6062 NPC287358
Remote Similarity 0.6061 NPC217903
Remote Similarity 0.6061 NPC470395
Remote Similarity 0.6061 NPC471646
Remote Similarity 0.6061 NPC471647
Remote Similarity 0.6059 NPC148124
Remote Similarity 0.6059 NPC471649
Remote Similarity 0.6057 NPC470971
Remote Similarity 0.6054 NPC5630
Remote Similarity 0.6043 NPC279401
Remote Similarity 0.6043 NPC79293
Remote Similarity 0.6043 NPC51633
Remote Similarity 0.6042 NPC329358
Remote Similarity 0.6042 NPC311357
Remote Similarity 0.6037 NPC323798
Remote Similarity 0.6034 NPC254700
Remote Similarity 0.6034 NPC127082
Remote Similarity 0.6034 NPC204179
Remote Similarity 0.6028 NPC470393
Remote Similarity 0.6025 NPC231163
Remote Similarity 0.6025 NPC469828
Remote Similarity 0.6025 NPC318591
Remote Similarity 0.6022 NPC270301
Remote Similarity 0.6022 NPC22476
Remote Similarity 0.6022 NPC116096
Remote Similarity 0.602 NPC77777
Remote Similarity 0.602 NPC475133
Remote Similarity 0.6014 NPC307039
Remote Similarity 0.6014 NPC132725
Remote Similarity 0.6012 NPC314223
Remote Similarity 0.6012 NPC177404
Remote Similarity 0.6011 NPC198401
Remote Similarity 0.601 NPC99724
Remote Similarity 0.601 NPC116178
Remote Similarity 0.6 NPC112937
Remote Similarity 0.6 NPC110741
Remote Similarity 0.6 NPC192596
Remote Similarity 0.6 NPC122542
Remote Similarity 0.599 NPC25961
Remote Similarity 0.599 NPC288110
Remote Similarity 0.5989 NPC114039
Remote Similarity 0.5989 NPC112336
Remote Similarity 0.5989 NPC258773
Remote Similarity 0.5989 NPC206109

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  223.12
ALogP  -0.8608
MLogP  2.34
XLogP  2.031
HDA  3
HBD  2
Rotatable Bonds  9
TPSA  58.56
RO5 Violation  0