Drug Information

Drug ID:  NPD9539
Drug Name:  Aminohippurate Sodium
Molecular Formula:  C9H10N2O3.Na
Canonical SMILES:  O=C(c1ccc(cc1)N)NCC(=O)[O-].[Na+]
Standard InCHI:  InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1
Standard InCHIKey:  UNZMYCAEMNVPHX-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9539

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 0.9831 NPC322433
Intermediate Similarity 0.768 NPC57051
Intermediate Similarity 0.7667 NPC38262
Intermediate Similarity 0.7643 NPC43477
Intermediate Similarity 0.7634 NPC254698
Intermediate Similarity 0.7626 NPC319645
Intermediate Similarity 0.7591 NPC316104
Intermediate Similarity 0.7591 NPC162417
Intermediate Similarity 0.7571 NPC242933
Intermediate Similarity 0.7556 NPC194562
Intermediate Similarity 0.7519 NPC472244
Intermediate Similarity 0.7519 NPC470343
Intermediate Similarity 0.7518 NPC471164
Intermediate Similarity 0.7462 NPC226143
Intermediate Similarity 0.7444 NPC192533
Intermediate Similarity 0.7436 NPC248862
Intermediate Similarity 0.7436 NPC328611
Intermediate Similarity 0.7415 NPC314223
Intermediate Similarity 0.7407 NPC58827
Intermediate Similarity 0.7407 NPC307437
Intermediate Similarity 0.7407 NPC72473
Intermediate Similarity 0.7342 NPC14849
Intermediate Similarity 0.7299 NPC472245
Intermediate Similarity 0.7296 NPC131450
Intermediate Similarity 0.7296 NPC182057
Intermediate Similarity 0.7296 NPC147298
Intermediate Similarity 0.7273 NPC150323
Intermediate Similarity 0.7246 NPC314098
Intermediate Similarity 0.7226 NPC209389
Intermediate Similarity 0.7214 NPC253476
Intermediate Similarity 0.72 NPC172170
Intermediate Similarity 0.7183 NPC287358
Intermediate Similarity 0.7183 NPC122553
Intermediate Similarity 0.7163 NPC173295
Intermediate Similarity 0.7153 NPC2823
Intermediate Similarity 0.7143 NPC279385
Intermediate Similarity 0.7143 NPC179605
Intermediate Similarity 0.7103 NPC472241
Intermediate Similarity 0.7101 NPC150863
Intermediate Similarity 0.709 NPC103292
Intermediate Similarity 0.7071 NPC207428
Intermediate Similarity 0.7071 NPC40364
Intermediate Similarity 0.705 NPC314431
Intermediate Similarity 0.705 NPC280807
Intermediate Similarity 0.7037 NPC268534
Intermediate Similarity 0.7027 NPC478039
Intermediate Similarity 0.7007 NPC205946
Intermediate Similarity 0.7007 NPC314186
Intermediate Similarity 0.7 NPC473329
Remote Similarity 0.6987 NPC138293
Remote Similarity 0.6987 NPC113056
Remote Similarity 0.6987 NPC189116
Remote Similarity 0.6959 NPC472242
Remote Similarity 0.694 NPC177684
Remote Similarity 0.694 NPC291962
Remote Similarity 0.6905 NPC476198
Remote Similarity 0.6905 NPC67043
Remote Similarity 0.6897 NPC238412
Remote Similarity 0.6892 NPC130797
Remote Similarity 0.6889 NPC258531
Remote Similarity 0.6889 NPC161956
Remote Similarity 0.6889 NPC112373
Remote Similarity 0.6866 NPC229353
Remote Similarity 0.6849 NPC472243
Remote Similarity 0.6838 NPC257490
Remote Similarity 0.6812 NPC226794
Remote Similarity 0.68 NPC324445
Remote Similarity 0.6797 NPC55529
Remote Similarity 0.6777 NPC291070
Remote Similarity 0.6777 NPC246757
Remote Similarity 0.6765 NPC130931
Remote Similarity 0.6761 NPC126458
Remote Similarity 0.6721 NPC256452
Remote Similarity 0.669 NPC187231
Remote Similarity 0.6689 NPC470301
Remote Similarity 0.6667 NPC136002
Remote Similarity 0.6667 NPC39818
Remote Similarity 0.6667 NPC469560
Remote Similarity 0.6667 NPC84317
Remote Similarity 0.664 NPC75496
Remote Similarity 0.6622 NPC207554
Remote Similarity 0.662 NPC122235
Remote Similarity 0.66 NPC478040
Remote Similarity 0.6596 NPC314278
Remote Similarity 0.6582 NPC154478
Remote Similarity 0.6581 NPC117032
Remote Similarity 0.6579 NPC259678
Remote Similarity 0.6575 NPC300299
Remote Similarity 0.6573 NPC477432
Remote Similarity 0.6567 NPC113099
Remote Similarity 0.656 NPC322598
Remote Similarity 0.6554 NPC83214
Remote Similarity 0.6538 NPC295021
Remote Similarity 0.6525 NPC474926
Remote Similarity 0.6524 NPC285622
Remote Similarity 0.6522 NPC27833
Remote Similarity 0.6481 NPC182131
Remote Similarity 0.648 NPC122493
Remote Similarity 0.648 NPC10781
Remote Similarity 0.648 NPC293628
Remote Similarity 0.6467 NPC475094
Remote Similarity 0.6467 NPC471574
Remote Similarity 0.6463 NPC292265
Remote Similarity 0.6458 NPC179224
Remote Similarity 0.6452 NPC13526
Remote Similarity 0.6442 NPC470971
Remote Similarity 0.6415 NPC61013
Remote Similarity 0.6415 NPC222029
Remote Similarity 0.6415 NPC123241
Remote Similarity 0.6412 NPC477003
Remote Similarity 0.6408 NPC79698
Remote Similarity 0.6387 NPC237649
Remote Similarity 0.6387 NPC300596
Remote Similarity 0.6385 NPC473418
Remote Similarity 0.638 NPC279527
Remote Similarity 0.638 NPC214960
Remote Similarity 0.6375 NPC276085
Remote Similarity 0.6375 NPC193410
Remote Similarity 0.6375 NPC36495
Remote Similarity 0.6374 NPC133003
Remote Similarity 0.6358 NPC316202
Remote Similarity 0.6357 NPC164859
Remote Similarity 0.6352 NPC36836
Remote Similarity 0.6352 NPC63370
Remote Similarity 0.6349 NPC324569
Remote Similarity 0.6343 NPC181390
Remote Similarity 0.634 NPC470822
Remote Similarity 0.6335 NPC248117
Remote Similarity 0.6333 NPC181527
Remote Similarity 0.6329 NPC251391
Remote Similarity 0.6328 NPC326792
Remote Similarity 0.6325 NPC177261
Remote Similarity 0.6316 NPC301702
Remote Similarity 0.6309 NPC471123
Remote Similarity 0.6308 NPC275467
Remote Similarity 0.6296 NPC293458
Remote Similarity 0.6291 NPC130251
Remote Similarity 0.6291 NPC315051
Remote Similarity 0.6288 NPC20322
Remote Similarity 0.6286 NPC316582
Remote Similarity 0.6281 NPC17497
Remote Similarity 0.6281 NPC305602
Remote Similarity 0.626 NPC191444
Remote Similarity 0.6259 NPC220698
Remote Similarity 0.6257 NPC470317
Remote Similarity 0.625 NPC301760
Remote Similarity 0.6242 NPC241392
Remote Similarity 0.6241 NPC71684
Remote Similarity 0.624 NPC71140
Remote Similarity 0.6236 NPC102592
Remote Similarity 0.6236 NPC79356
Remote Similarity 0.6234 NPC190945
Remote Similarity 0.6232 NPC239357
Remote Similarity 0.623 NPC111233
Remote Similarity 0.623 NPC30445
Remote Similarity 0.6229 NPC324091
Remote Similarity 0.6226 NPC469903
Remote Similarity 0.6218 NPC315829
Remote Similarity 0.6216 NPC130655
Remote Similarity 0.6212 NPC473498
Remote Similarity 0.6211 NPC213914
Remote Similarity 0.6205 NPC471778
Remote Similarity 0.6193 NPC476460
Remote Similarity 0.619 NPC470548
Remote Similarity 0.6179 NPC173991
Remote Similarity 0.6179 NPC176858
Remote Similarity 0.6178 NPC105811
Remote Similarity 0.6174 NPC474473
Remote Similarity 0.6173 NPC469902
Remote Similarity 0.6173 NPC469901
Remote Similarity 0.6171 NPC316405
Remote Similarity 0.6169 NPC314287
Remote Similarity 0.6168 NPC318183
Remote Similarity 0.6159 NPC132636
Remote Similarity 0.6159 NPC328270
Remote Similarity 0.6159 NPC159722
Remote Similarity 0.6154 NPC467188
Remote Similarity 0.6149 NPC473962
Remote Similarity 0.6148 NPC319579
Remote Similarity 0.6145 NPC167724
Remote Similarity 0.6145 NPC223595
Remote Similarity 0.6145 NPC224970
Remote Similarity 0.6139 NPC123906
Remote Similarity 0.6138 NPC119326
Remote Similarity 0.6138 NPC250476
Remote Similarity 0.6136 NPC167336
Remote Similarity 0.6135 NPC309531
Remote Similarity 0.6135 NPC472102
Remote Similarity 0.6127 NPC471742
Remote Similarity 0.6121 NPC115232
Remote Similarity 0.6121 NPC233380
Remote Similarity 0.6118 NPC217372
Remote Similarity 0.6118 NPC183662
Remote Similarity 0.6118 NPC315224
Remote Similarity 0.6118 NPC15573
Remote Similarity 0.6111 NPC22746
Remote Similarity 0.6111 NPC76982
Remote Similarity 0.6111 NPC104345
Remote Similarity 0.6111 NPC317758
Remote Similarity 0.6108 NPC472118

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  193.06
ALogP  -2.5041
MLogP  1.9
XLogP  -2.472
HDA  5
HBD  2
Rotatable Bonds  6
TPSA  95.25
RO5 Violation  0