Drug Information

Drug ID:  NPD5291
Drug Name:  Gadobenic acid
Molecular Formula:  C22H31N3O11.Gd
Canonical SMILES:  OC(=O)CN(C(C(=O)O)COCc1ccccc1)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Gd+3]
Standard InCHI:  InChI=1S/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3
Standard InCHIKey:  MXZROTBGJUUXID-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD5291

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 0.7886 NPC476183
Intermediate Similarity 0.7823 NPC476184
Intermediate Similarity 0.7823 NPC476281
Intermediate Similarity 0.7778 NPC476241
Intermediate Similarity 0.7778 NPC476260
Intermediate Similarity 0.7717 NPC476179
Intermediate Similarity 0.7717 NPC476125
Intermediate Similarity 0.7698 NPC476278
Intermediate Similarity 0.7521 NPC273814
Intermediate Similarity 0.75 NPC246079
Intermediate Similarity 0.7328 NPC316797
Intermediate Similarity 0.7207 NPC220893
Intermediate Similarity 0.7188 NPC477061
Intermediate Similarity 0.7188 NPC45777
Intermediate Similarity 0.7188 NPC80150
Intermediate Similarity 0.7182 NPC89377
Intermediate Similarity 0.7176 NPC4974
Intermediate Similarity 0.7156 NPC58616
Intermediate Similarity 0.7154 NPC269340
Intermediate Similarity 0.7153 NPC127741
Intermediate Similarity 0.7143 NPC314388
Intermediate Similarity 0.7143 NPC315283
Intermediate Similarity 0.7143 NPC311753
Intermediate Similarity 0.713 NPC3371
Intermediate Similarity 0.7113 NPC145113
Intermediate Similarity 0.7113 NPC135121
Intermediate Similarity 0.7092 NPC266741
Intermediate Similarity 0.7092 NPC201244
Intermediate Similarity 0.7092 NPC477217
Intermediate Similarity 0.7092 NPC313867
Intermediate Similarity 0.7092 NPC316008
Intermediate Similarity 0.7077 NPC160493
Intermediate Similarity 0.7068 NPC210950
Intermediate Similarity 0.7068 NPC199738
Intermediate Similarity 0.7054 NPC173443
Intermediate Similarity 0.7042 NPC81026
Intermediate Similarity 0.7042 NPC314358
Intermediate Similarity 0.7034 NPC228400
Intermediate Similarity 0.7034 NPC214200
Intermediate Similarity 0.7029 NPC68865
Intermediate Similarity 0.702 NPC472923
Intermediate Similarity 0.7 NPC469427
Intermediate Similarity 0.7 NPC469426
Remote Similarity 0.6964 NPC304760
Remote Similarity 0.6963 NPC69496
Remote Similarity 0.6953 NPC169328
Remote Similarity 0.6948 NPC196091
Remote Similarity 0.6947 NPC291027
Remote Similarity 0.6947 NPC213126
Remote Similarity 0.6947 NPC26285
Remote Similarity 0.6947 NPC317474
Remote Similarity 0.6947 NPC84281
Remote Similarity 0.6947 NPC169485
Remote Similarity 0.694 NPC319766
Remote Similarity 0.6934 NPC470392
Remote Similarity 0.6934 NPC233910
Remote Similarity 0.6934 NPC245836
Remote Similarity 0.693 NPC119631
Remote Similarity 0.6929 NPC163392
Remote Similarity 0.6929 NPC239762
Remote Similarity 0.6923 NPC190663
Remote Similarity 0.6899 NPC310467
Remote Similarity 0.6889 NPC469666
Remote Similarity 0.6885 NPC472316
Remote Similarity 0.6885 NPC475203
Remote Similarity 0.6885 NPC474376
Remote Similarity 0.6885 NPC472315
Remote Similarity 0.6875 NPC329761
Remote Similarity 0.6875 NPC225648
Remote Similarity 0.6866 NPC65310
Remote Similarity 0.6864 NPC322598
Remote Similarity 0.6857 NPC281104
Remote Similarity 0.6855 NPC24777
Remote Similarity 0.6853 NPC106183
Remote Similarity 0.6842 NPC258627
Remote Similarity 0.6839 NPC471568
Remote Similarity 0.6839 NPC473693
Remote Similarity 0.6833 NPC318154
Remote Similarity 0.6831 NPC176226
Remote Similarity 0.6809 NPC307357
Remote Similarity 0.6809 NPC46098
Remote Similarity 0.6809 NPC268841
Remote Similarity 0.6803 NPC162104
Remote Similarity 0.6792 NPC475421
Remote Similarity 0.6791 NPC474847
Remote Similarity 0.6786 NPC6570
Remote Similarity 0.6777 NPC301943
Remote Similarity 0.6777 NPC474365
Remote Similarity 0.6774 NPC469511
Remote Similarity 0.6772 NPC474363
Remote Similarity 0.6772 NPC172525
Remote Similarity 0.6769 NPC237420
Remote Similarity 0.6761 NPC197921
Remote Similarity 0.6748 NPC136962
Remote Similarity 0.6742 NPC202521
Remote Similarity 0.6741 NPC124776
Remote Similarity 0.6741 NPC136453
Remote Similarity 0.6736 NPC5620
Remote Similarity 0.6724 NPC265521
Remote Similarity 0.6723 NPC35448
Remote Similarity 0.6723 NPC78701
Remote Similarity 0.6721 NPC280616
Remote Similarity 0.6721 NPC171831
Remote Similarity 0.6721 NPC242913
Remote Similarity 0.672 NPC292758
Remote Similarity 0.672 NPC65855
Remote Similarity 0.6713 NPC469360
Remote Similarity 0.6713 NPC139326
Remote Similarity 0.6713 NPC91953
Remote Similarity 0.6713 NPC161069
Remote Similarity 0.6711 NPC39431
Remote Similarity 0.6696 NPC213156
Remote Similarity 0.6696 NPC240108
Remote Similarity 0.6694 NPC20485
Remote Similarity 0.6694 NPC277788
Remote Similarity 0.6693 NPC265002
Remote Similarity 0.6692 NPC474862
Remote Similarity 0.6691 NPC105114
Remote Similarity 0.6691 NPC274732
Remote Similarity 0.6691 NPC239990
Remote Similarity 0.6691 NPC152850
Remote Similarity 0.6691 NPC89923
Remote Similarity 0.6691 NPC71933
Remote Similarity 0.669 NPC476259
Remote Similarity 0.6667 NPC476003
Remote Similarity 0.6667 NPC211551
Remote Similarity 0.6667 NPC470903
Remote Similarity 0.6667 NPC476990
Remote Similarity 0.6667 NPC67043
Remote Similarity 0.6667 NPC204546
Remote Similarity 0.6667 NPC269457
Remote Similarity 0.6667 NPC323007
Remote Similarity 0.6667 NPC186617
Remote Similarity 0.6667 NPC471265
Remote Similarity 0.6667 NPC476978
Remote Similarity 0.6667 NPC476198
Remote Similarity 0.6667 NPC478015
Remote Similarity 0.6667 NPC167763
Remote Similarity 0.6667 NPC146351
Remote Similarity 0.6667 NPC470112
Remote Similarity 0.6667 NPC478016
Remote Similarity 0.6667 NPC471264
Remote Similarity 0.6667 NPC478014
Remote Similarity 0.6667 NPC325441
Remote Similarity 0.6644 NPC473341
Remote Similarity 0.6643 NPC168113
Remote Similarity 0.6643 NPC269398
Remote Similarity 0.6643 NPC263493
Remote Similarity 0.6642 NPC296712
Remote Similarity 0.6642 NPC6975
Remote Similarity 0.6641 NPC5932
Remote Similarity 0.6641 NPC87069
Remote Similarity 0.6641 NPC153053
Remote Similarity 0.664 NPC114741
Remote Similarity 0.664 NPC182549
Remote Similarity 0.6639 NPC92754
Remote Similarity 0.6639 NPC82426
Remote Similarity 0.6639 NPC276775
Remote Similarity 0.6639 NPC91820
Remote Similarity 0.6639 NPC249912
Remote Similarity 0.6622 NPC7817
Remote Similarity 0.6622 NPC324081
Remote Similarity 0.6622 NPC475168
Remote Similarity 0.662 NPC77992
Remote Similarity 0.6617 NPC56634
Remote Similarity 0.6615 NPC470544
Remote Similarity 0.6614 NPC321852
Remote Similarity 0.6614 NPC227553
Remote Similarity 0.6614 NPC234376
Remote Similarity 0.6613 NPC37115
Remote Similarity 0.6603 NPC473502
Remote Similarity 0.6603 NPC294516
Remote Similarity 0.6603 NPC107938
Remote Similarity 0.6597 NPC197682
Remote Similarity 0.6593 NPC138798
Remote Similarity 0.6589 NPC469509
Remote Similarity 0.6585 NPC304761
Remote Similarity 0.6585 NPC299806
Remote Similarity 0.6585 NPC147000
Remote Similarity 0.6585 NPC150254
Remote Similarity 0.6585 NPC226778
Remote Similarity 0.6583 NPC225060
Remote Similarity 0.6577 NPC103387
Remote Similarity 0.6577 NPC323103
Remote Similarity 0.6573 NPC319645
Remote Similarity 0.6569 NPC476353
Remote Similarity 0.6567 NPC252878
Remote Similarity 0.6567 NPC142577
Remote Similarity 0.6565 NPC470545
Remote Similarity 0.6555 NPC30361
Remote Similarity 0.6554 NPC129666
Remote Similarity 0.6547 NPC130309
Remote Similarity 0.6547 NPC157311
Remote Similarity 0.6545 NPC121800
Remote Similarity 0.6544 NPC477249
Remote Similarity 0.6544 NPC477248
Remote Similarity 0.6544 NPC47667
Remote Similarity 0.6538 NPC471616
Remote Similarity 0.6538 NPC197470
Remote Similarity 0.6535 NPC260818

Drug Structure

External Identifiers

TTD   DAP001225
DrugBank   DB00743
ChEMBL   CHEMBL1200571
IUPHAR/BPS  
PharmaGKB   PA164745426
KEGG Drug   D08018
PubChem CID  
ChEBI  
CAS Number  113662-23-0

Drug Properties

Molecular Weight  510.17
ALogP  -4.2416
MLogP  2.34
XLogP  -1.943
HDA  14
HBD  2
Rotatable Bonds  25
TPSA  213.94
RO5 Violation  2