Drug Information

Drug ID:  NPD8353
Drug Name:  Indocyanine Green Sodium
Molecular Formula:  C43H48N2O6S2.Na
Canonical SMILES:  [O-]S(=O)(=O)CCCCN1c2ccc3c(c2C(C1=CC=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3.[Na+]
Standard InCHI:  InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
Standard InCHIKey:  MOFVSTNWEDAEEK-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8353

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 0.7391 NPC206592
Intermediate Similarity 0.7285 NPC9856
Intermediate Similarity 0.725 NPC469735
Intermediate Similarity 0.7241 NPC264580
Intermediate Similarity 0.7205 NPC469740
Intermediate Similarity 0.7055 NPC192209
Intermediate Similarity 0.7014 NPC187036
Remote Similarity 0.6928 NPC478079
Remote Similarity 0.6897 NPC296163
Remote Similarity 0.6867 NPC33421
Remote Similarity 0.6824 NPC313449
Remote Similarity 0.681 NPC477977
Remote Similarity 0.677 NPC243162
Remote Similarity 0.6689 NPC288232
Remote Similarity 0.6667 NPC328590
Remote Similarity 0.6647 NPC477134
Remote Similarity 0.6626 NPC312092
Remote Similarity 0.6609 NPC472587
Remote Similarity 0.6608 NPC51054
Remote Similarity 0.6608 NPC184476
Remote Similarity 0.659 NPC44773
Remote Similarity 0.659 NPC215584
Remote Similarity 0.6585 NPC473429
Remote Similarity 0.6564 NPC169433
Remote Similarity 0.6536 NPC475915
Remote Similarity 0.6532 NPC6436
Remote Similarity 0.6532 NPC41257
Remote Similarity 0.6524 NPC104483
Remote Similarity 0.6506 NPC20144
Remote Similarity 0.6503 NPC314102
Remote Similarity 0.6503 NPC251722
Remote Similarity 0.6497 NPC476950
Remote Similarity 0.6491 NPC200743
Remote Similarity 0.6483 NPC79618
Remote Similarity 0.6483 NPC434
Remote Similarity 0.6474 NPC286427
Remote Similarity 0.6474 NPC104345
Remote Similarity 0.6474 NPC122718
Remote Similarity 0.6467 NPC116519
Remote Similarity 0.6461 NPC280548
Remote Similarity 0.646 NPC473930
Remote Similarity 0.6446 NPC478040
Remote Similarity 0.6438 NPC53044
Remote Similarity 0.6437 NPC206819
Remote Similarity 0.6437 NPC56765
Remote Similarity 0.6437 NPC318065
Remote Similarity 0.6398 NPC179365
Remote Similarity 0.6398 NPC475450
Remote Similarity 0.6386 NPC2949
Remote Similarity 0.6358 NPC38736
Remote Similarity 0.6353 NPC109787
Remote Similarity 0.6343 NPC474791
Remote Similarity 0.6328 NPC90723
Remote Similarity 0.6325 NPC471574
Remote Similarity 0.6316 NPC124005
Remote Similarity 0.6307 NPC229173
Remote Similarity 0.6294 NPC129042
Remote Similarity 0.6289 NPC145754
Remote Similarity 0.6283 NPC473178
Remote Similarity 0.6279 NPC66936
Remote Similarity 0.6278 NPC194411
Remote Similarity 0.6273 NPC473587
Remote Similarity 0.6265 NPC130251
Remote Similarity 0.6264 NPC475097
Remote Similarity 0.6264 NPC473297
Remote Similarity 0.6257 NPC21605
Remote Similarity 0.625 NPC474880
Remote Similarity 0.625 NPC475990
Remote Similarity 0.625 NPC239854
Remote Similarity 0.625 NPC221786
Remote Similarity 0.625 NPC291610
Remote Similarity 0.6243 NPC126492
Remote Similarity 0.6235 NPC475428
Remote Similarity 0.6235 NPC469525
Remote Similarity 0.6233 NPC474695
Remote Similarity 0.623 NPC56618
Remote Similarity 0.6229 NPC477156
Remote Similarity 0.6229 NPC477157
Remote Similarity 0.6228 NPC301760
Remote Similarity 0.6222 NPC63047
Remote Similarity 0.6222 NPC475248
Remote Similarity 0.6221 NPC187951
Remote Similarity 0.6218 NPC215519
Remote Similarity 0.6216 NPC302790
Remote Similarity 0.6213 NPC136002
Remote Similarity 0.6211 NPC473762
Remote Similarity 0.6205 NPC150259
Remote Similarity 0.6201 NPC475420
Remote Similarity 0.6196 NPC68354
Remote Similarity 0.619 NPC473177
Remote Similarity 0.619 NPC59084
Remote Similarity 0.6188 NPC474897
Remote Similarity 0.6185 NPC53947
Remote Similarity 0.6182 NPC198988
Remote Similarity 0.618 NPC469741
Remote Similarity 0.618 NPC476231
Remote Similarity 0.618 NPC16667
Remote Similarity 0.6175 NPC37423
Remote Similarity 0.6175 NPC275305
Remote Similarity 0.6159 NPC184437
Remote Similarity 0.6158 NPC67056
Remote Similarity 0.6154 NPC473868
Remote Similarity 0.6154 NPC63157
Remote Similarity 0.6154 NPC469766
Remote Similarity 0.615 NPC19679
Remote Similarity 0.614 NPC285731
Remote Similarity 0.614 NPC264589
Remote Similarity 0.6135 NPC22079
Remote Similarity 0.6133 NPC473484
Remote Similarity 0.6131 NPC186284
Remote Similarity 0.6131 NPC88097
Remote Similarity 0.6131 NPC22082
Remote Similarity 0.6127 NPC37548
Remote Similarity 0.6125 NPC252794
Remote Similarity 0.6124 NPC255229
Remote Similarity 0.6124 NPC225319
Remote Similarity 0.6124 NPC81229
Remote Similarity 0.612 NPC473880
Remote Similarity 0.612 NPC473743
Remote Similarity 0.6117 NPC472294
Remote Similarity 0.6108 NPC469560
Remote Similarity 0.6107 NPC164802
Remote Similarity 0.6105 NPC212799
Remote Similarity 0.6105 NPC288838
Remote Similarity 0.6102 NPC216643
Remote Similarity 0.6095 NPC469767
Remote Similarity 0.6095 NPC469761
Remote Similarity 0.6095 NPC469768
Remote Similarity 0.6095 NPC469783
Remote Similarity 0.6095 NPC469784
Remote Similarity 0.6095 NPC469780
Remote Similarity 0.6095 NPC469779
Remote Similarity 0.6092 NPC40070
Remote Similarity 0.609 NPC54102
Remote Similarity 0.609 NPC162689
Remote Similarity 0.6089 NPC194881
Remote Similarity 0.6087 NPC250361
Remote Similarity 0.6082 NPC242556
Remote Similarity 0.6078 NPC31385
Remote Similarity 0.6078 NPC75726
Remote Similarity 0.6078 NPC110602
Remote Similarity 0.6075 NPC215795
Remote Similarity 0.6075 NPC176199
Remote Similarity 0.6061 NPC313352
Remote Similarity 0.6057 NPC470823
Remote Similarity 0.6056 NPC162799
Remote Similarity 0.6048 NPC325252
Remote Similarity 0.6037 NPC282398
Remote Similarity 0.6036 NPC73767
Remote Similarity 0.6034 NPC473320
Remote Similarity 0.6033 NPC242269
Remote Similarity 0.603 NPC52801
Remote Similarity 0.6026 NPC81561
Remote Similarity 0.6023 NPC311330
Remote Similarity 0.6023 NPC200214
Remote Similarity 0.6022 NPC470508
Remote Similarity 0.602 NPC229332
Remote Similarity 0.6011 NPC222029
Remote Similarity 0.6011 NPC129721
Remote Similarity 0.6011 NPC316910
Remote Similarity 0.6 NPC473189
Remote Similarity 0.6 NPC282339
Remote Similarity 0.6 NPC477155
Remote Similarity 0.6 NPC313673
Remote Similarity 0.6 NPC148592
Remote Similarity 0.6 NPC195314
Remote Similarity 0.6 NPC238499
Remote Similarity 0.6 NPC99632
Remote Similarity 0.6 NPC85066
Remote Similarity 0.6 NPC181502
Remote Similarity 0.599 NPC323927
Remote Similarity 0.5989 NPC470507
Remote Similarity 0.5989 NPC476219
Remote Similarity 0.5989 NPC207726
Remote Similarity 0.5988 NPC471123
Remote Similarity 0.5988 NPC476140
Remote Similarity 0.5979 NPC315617
Remote Similarity 0.5979 NPC314058
Remote Similarity 0.5979 NPC316018
Remote Similarity 0.5979 NPC471386
Remote Similarity 0.5979 NPC316359
Remote Similarity 0.5978 NPC92796
Remote Similarity 0.5978 NPC135141
Remote Similarity 0.5978 NPC201634
Remote Similarity 0.5978 NPC6982
Remote Similarity 0.5977 NPC471957
Remote Similarity 0.5977 NPC470111
Remote Similarity 0.5968 NPC320147
Remote Similarity 0.5967 NPC271734
Remote Similarity 0.5966 NPC216713
Remote Similarity 0.5965 NPC469537
Remote Similarity 0.5962 NPC476566
Remote Similarity 0.5962 NPC148140
Remote Similarity 0.5959 NPC474582
Remote Similarity 0.5957 NPC286994
Remote Similarity 0.5956 NPC201700
Remote Similarity 0.5955 NPC285469
Remote Similarity 0.5954 NPC472100
Remote Similarity 0.5954 NPC470440
Remote Similarity 0.5952 NPC218268

Drug Structure

External Identifiers

TTD  
DrugBank   DB09374
ChEMBL   CHEMBL1646
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D01342
PubChem CID  
ChEBI   31696
CAS Number  3599-32-4

Drug Properties

Molecular Weight  751.29
ALogP  -2.2935
MLogP  5.09
XLogP  10.54
HDA  7
HBD  0
Rotatable Bonds  20
TPSA  137.41
RO5 Violation  2