Drug Information

Drug ID:  NPD72
Drug Name:  Sodium stibogluconate
Molecular Formula:  2C6H9O7.3Na.10H2O.2O.2Sb
Canonical SMILES:  OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[O-])[O-])[O-])O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[O-])[O-])[O-])O.O.O.O.O.O.O.O.O.O.[OH-].[Na+].[Na+].[Na+].[Sb+3].[Sb+4].[O-].[O]
Standard InCHI:  InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1
Standard InCHIKey:  YQDGWZZYGYKDLR-UZVLBLASSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD72

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 NPC277878
High Similarity 0.9796 NPC196612
High Similarity 0.9057 NPC220922
High Similarity 0.9057 NPC293692
High Similarity 0.8776 NPC172086
High Similarity 0.8776 NPC247546
High Similarity 0.8727 NPC323945
High Similarity 0.8571 NPC320296
Intermediate Similarity 0.8276 NPC258690
Intermediate Similarity 0.8276 NPC317651
Intermediate Similarity 0.8163 NPC242655
Intermediate Similarity 0.8163 NPC38891
Intermediate Similarity 0.7963 NPC323401
Intermediate Similarity 0.7963 NPC19676
Intermediate Similarity 0.7917 NPC35661
Intermediate Similarity 0.7818 NPC6883
Intermediate Similarity 0.78 NPC270088
Intermediate Similarity 0.7755 NPC228782
Intermediate Similarity 0.7755 NPC259982
Intermediate Similarity 0.7755 NPC313565
Intermediate Similarity 0.7742 NPC32148
Intermediate Similarity 0.7551 NPC97444
Intermediate Similarity 0.7551 NPC192402
Intermediate Similarity 0.7551 NPC121018
Intermediate Similarity 0.7551 NPC100742
Intermediate Similarity 0.7551 NPC19044
Intermediate Similarity 0.7551 NPC24751
Intermediate Similarity 0.7547 NPC46254
Intermediate Similarity 0.7544 NPC3547
Intermediate Similarity 0.7222 NPC293378
Intermediate Similarity 0.7188 NPC53879
Intermediate Similarity 0.7188 NPC57788
Intermediate Similarity 0.7018 NPC65985
Intermediate Similarity 0.7 NPC320331
Remote Similarity 0.6949 NPC198377
Remote Similarity 0.6909 NPC328954
Remote Similarity 0.6885 NPC17935
Remote Similarity 0.6833 NPC61567
Remote Similarity 0.678 NPC68743
Remote Similarity 0.678 NPC60830
Remote Similarity 0.6727 NPC131770
Remote Similarity 0.6727 NPC200618
Remote Similarity 0.6721 NPC179624
Remote Similarity 0.6667 NPC293908
Remote Similarity 0.6667 NPC325034
Remote Similarity 0.6667 NPC86412
Remote Similarity 0.6667 NPC192065
Remote Similarity 0.6667 NPC317203
Remote Similarity 0.6667 NPC66052
Remote Similarity 0.6604 NPC319680
Remote Similarity 0.6571 NPC125164
Remote Similarity 0.6562 NPC268243
Remote Similarity 0.6531 NPC159089
Remote Similarity 0.6531 NPC5505
Remote Similarity 0.6491 NPC90904
Remote Similarity 0.6452 NPC320032
Remote Similarity 0.64 NPC109026
Remote Similarity 0.6379 NPC100096
Remote Similarity 0.6333 NPC469937
Remote Similarity 0.6333 NPC23155
Remote Similarity 0.6333 NPC320588
Remote Similarity 0.6333 NPC53463
Remote Similarity 0.6327 NPC168052
Remote Similarity 0.6327 NPC250870
Remote Similarity 0.6327 NPC191084
Remote Similarity 0.6308 NPC325773
Remote Similarity 0.6275 NPC128713
Remote Similarity 0.6269 NPC241949
Remote Similarity 0.625 NPC328710
Remote Similarity 0.625 NPC18224
Remote Similarity 0.619 NPC322855
Remote Similarity 0.6176 NPC469925
Remote Similarity 0.6154 NPC316217
Remote Similarity 0.6154 NPC222792
Remote Similarity 0.6119 NPC76881
Remote Similarity 0.6119 NPC12040
Remote Similarity 0.6111 NPC310220
Remote Similarity 0.6081 NPC474003
Remote Similarity 0.6061 NPC106216
Remote Similarity 0.6061 NPC88898
Remote Similarity 0.6042 NPC197207
Remote Similarity 0.6042 NPC127074
Remote Similarity 0.6042 NPC149070
Remote Similarity 0.6042 NPC187058
Remote Similarity 0.6042 NPC182541
Remote Similarity 0.6038 NPC227707
Remote Similarity 0.6038 NPC102981
Remote Similarity 0.6038 NPC99573
Remote Similarity 0.6038 NPC88278
Remote Similarity 0.6038 NPC266553
Remote Similarity 0.6038 NPC111882
Remote Similarity 0.6027 NPC473948
Remote Similarity 0.6 NPC320240
Remote Similarity 0.6 NPC28526
Remote Similarity 0.6 NPC29721
Remote Similarity 0.6 NPC70756
Remote Similarity 0.5965 NPC324004
Remote Similarity 0.5965 NPC328497
Remote Similarity 0.5942 NPC206601
Remote Similarity 0.5926 NPC322956
Remote Similarity 0.5926 NPC325307
Remote Similarity 0.5918 NPC125575
Remote Similarity 0.5918 NPC175342
Remote Similarity 0.5909 NPC469923
Remote Similarity 0.5882 NPC134782
Remote Similarity 0.5882 NPC1037
Remote Similarity 0.5867 NPC141195
Remote Similarity 0.5867 NPC47844
Remote Similarity 0.5862 NPC106872
Remote Similarity 0.5857 NPC250619
Remote Similarity 0.5857 NPC50228
Remote Similarity 0.5857 NPC97736
Remote Similarity 0.5849 NPC94368
Remote Similarity 0.5846 NPC68974
Remote Similarity 0.5846 NPC470363
Remote Similarity 0.5846 NPC475821
Remote Similarity 0.5833 NPC198126
Remote Similarity 0.5833 NPC96322
Remote Similarity 0.5818 NPC289686
Remote Similarity 0.5811 NPC228411
Remote Similarity 0.58 NPC127142
Remote Similarity 0.5789 NPC255377
Remote Similarity 0.5789 NPC69445
Remote Similarity 0.5789 NPC73906
Remote Similarity 0.5789 NPC21209
Remote Similarity 0.5789 NPC165846
Remote Similarity 0.5789 NPC199857
Remote Similarity 0.5789 NPC470014
Remote Similarity 0.5789 NPC289758
Remote Similarity 0.5789 NPC92246
Remote Similarity 0.5789 NPC285364
Remote Similarity 0.5789 NPC176017
Remote Similarity 0.5789 NPC133771
Remote Similarity 0.5781 NPC327895
Remote Similarity 0.5781 NPC93861
Remote Similarity 0.5781 NPC43169
Remote Similarity 0.5781 NPC112224
Remote Similarity 0.5775 NPC241265
Remote Similarity 0.5775 NPC211428
Remote Similarity 0.5775 NPC285003
Remote Similarity 0.5769 NPC317945
Remote Similarity 0.5769 NPC297440
Remote Similarity 0.5769 NPC206924
Remote Similarity 0.5763 NPC304162
Remote Similarity 0.5758 NPC469921
Remote Similarity 0.5753 NPC474100
Remote Similarity 0.5753 NPC475232
Remote Similarity 0.5753 NPC51249
Remote Similarity 0.5753 NPC475260
Remote Similarity 0.5753 NPC473699
Remote Similarity 0.5753 NPC473775
Remote Similarity 0.5753 NPC326024
Remote Similarity 0.5741 NPC240109
Remote Similarity 0.5738 NPC317680
Remote Similarity 0.5714 NPC65359
Remote Similarity 0.5714 NPC320624
Remote Similarity 0.5714 NPC76217
Remote Similarity 0.5714 NPC318951
Remote Similarity 0.5714 NPC307739
Remote Similarity 0.5714 NPC76051
Remote Similarity 0.5714 NPC286842
Remote Similarity 0.5694 NPC321873
Remote Similarity 0.569 NPC252918
Remote Similarity 0.569 NPC321087
Remote Similarity 0.569 NPC230789
Remote Similarity 0.569 NPC277475
Remote Similarity 0.5686 NPC325165
Remote Similarity 0.5676 NPC317212
Remote Similarity 0.5672 NPC10659
Remote Similarity 0.566 NPC268826
Remote Similarity 0.5658 NPC214030
Remote Similarity 0.5658 NPC83108
Remote Similarity 0.5652 NPC476330
Remote Similarity 0.5652 NPC323477
Remote Similarity 0.5647 NPC469627
Remote Similarity 0.5634 NPC319007
Remote Similarity 0.5634 NPC82315
Remote Similarity 0.5616 NPC185419
Remote Similarity 0.5616 NPC184550
Remote Similarity 0.5614 NPC107091
Remote Similarity 0.5614 NPC207656
Remote Similarity 0.56 NPC217725
Remote Similarity 0.56 NPC179922

Drug Structure

External Identifiers

TTD   DCL000001
DrugBank   DB05630
ChEMBL   CHEMBL2079699
IUPHAR/BPS  
PharmaGKB   PA164743129
KEGG Drug   D00582
PubChem CID  
ChEBI   28148
CAS Number  16037-91-5

Drug Properties

Molecular Weight  192.03
ALogP  -4.5172
MLogP  1.35
XLogP  -4.22
HDA  7
HBD  2
Rotatable Bonds  11
TPSA  149.77
RO5 Violation  0