NPASS drugs

Drug Information

Drug ID:	NPD5745
Drug Name:	Gadoxetic acid
Molecular Formula:	C23H33N3O11.Gd
Canonical SMILES:	CCOc1ccc(cc1)C[C@H](N(CC(=O)O)CC(=O)O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Gd+3]
Standard InCHI:	InChI=1S/C23H33N3O11.Gd/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+3/p-3/t17-;/m0./s1
Standard InCHIKey:	PCZHWPSNPWAQNF-LMOVPXPDSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5745

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.

Range	Similarity Score Range
0-0.1	93
0.1-0.2	693
0.2-0.3	3052
0.3-0.4	9541
0.4-0.5	3839
0.5-0.6	9755
0.6-0.7	3685
0.7-0.8	228
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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	0.8507	NPC470392
Intermediate Similarity	0.8195	NPC124776
Intermediate Similarity	0.8079	NPC472923
Intermediate Similarity	0.8028	NPC204546
Intermediate Similarity	0.7958	NPC212850
Intermediate Similarity	0.7958	NPC189724
Intermediate Similarity	0.7958	NPC83289
Intermediate Similarity	0.7945	NPC324081
Intermediate Similarity	0.7926	NPC320242
Intermediate Similarity	0.7922	NPC186617
Intermediate Similarity	0.7891	NPC26524
Intermediate Similarity	0.7871	NPC471568
Intermediate Similarity	0.7871	NPC473693
Intermediate Similarity	0.7847	NPC266741
Intermediate Similarity	0.7842	NPC274732
Intermediate Similarity	0.7823	NPC473855
Intermediate Similarity	0.7808	NPC189908
Intermediate Similarity	0.7793	NPC81026
Intermediate Similarity	0.7756	NPC196091
Intermediate Similarity	0.7744	NPC263835
Intermediate Similarity	0.7744	NPC321133
Intermediate Similarity	0.7742	NPC473502
Intermediate Similarity	0.774	NPC247298
Intermediate Similarity	0.7714	NPC247018
Intermediate Similarity	0.7714	NPC97870
Intermediate Similarity	0.7714	NPC307123
Intermediate Similarity	0.7687	NPC9373
Intermediate Similarity	0.7677	NPC254700
Intermediate Similarity	0.7664	NPC136112
Intermediate Similarity	0.7664	NPC141739
Intermediate Similarity	0.7635	NPC245974
Intermediate Similarity	0.7632	NPC56635
Intermediate Similarity	0.7626	NPC283079
Intermediate Similarity	0.7609	NPC218323
Intermediate Similarity	0.76	NPC283546
Intermediate Similarity	0.7586	NPC470709
Intermediate Similarity	0.7582	NPC319320
Intermediate Similarity	0.7582	NPC287757
Intermediate Similarity	0.7578	NPC475421
Intermediate Similarity	0.7559	NPC157473
Intermediate Similarity	0.7559	NPC151530
Intermediate Similarity	0.754	NPC470393
Intermediate Similarity	0.7519	NPC25067
Intermediate Similarity	0.7519	NPC88868
Intermediate Similarity	0.7519	NPC231251
Intermediate Similarity	0.7518	NPC255253
Intermediate Similarity	0.7517	NPC132771
Intermediate Similarity	0.7517	NPC40321
Intermediate Similarity	0.75	NPC97811
Intermediate Similarity	0.75	NPC307682
Intermediate Similarity	0.75	NPC164608
Intermediate Similarity	0.75	NPC474862
Intermediate Similarity	0.75	NPC291837
Intermediate Similarity	0.748	NPC176971
Intermediate Similarity	0.746	NPC38079
Intermediate Similarity	0.746	NPC108875
Intermediate Similarity	0.7455	NPC315542
Intermediate Similarity	0.744	NPC307425
Intermediate Similarity	0.7439	NPC470112
Intermediate Similarity	0.7439	NPC470903
Intermediate Similarity	0.7439	NPC167763
Intermediate Similarity	0.7434	NPC39431
Intermediate Similarity	0.7431	NPC6570
Intermediate Similarity	0.7431	NPC196708
Intermediate Similarity	0.7426	NPC56634
Intermediate Similarity	0.7424	NPC235250
Intermediate Similarity	0.7407	NPC43275
Intermediate Similarity	0.7402	NPC473393
Intermediate Similarity	0.7402	NPC128730
Intermediate Similarity	0.7397	NPC259800
Intermediate Similarity	0.7397	NPC318984
Intermediate Similarity	0.7397	NPC318028
Intermediate Similarity	0.7397	NPC328137
Intermediate Similarity	0.7397	NPC282087
Intermediate Similarity	0.7397	NPC317741
Intermediate Similarity	0.7397	NPC241086
Intermediate Similarity	0.7394	NPC257390
Intermediate Similarity	0.7391	NPC211218
Intermediate Similarity	0.7391	NPC328267
Intermediate Similarity	0.7381	NPC192596
Intermediate Similarity	0.7372	NPC142577
Intermediate Similarity	0.7368	NPC51345
Intermediate Similarity	0.736	NPC107101
Intermediate Similarity	0.7358	NPC469505
Intermediate Similarity	0.7357	NPC476353
Intermediate Similarity	0.7349	NPC299806
Intermediate Similarity	0.7344	NPC326447
Intermediate Similarity	0.7343	NPC471953
Intermediate Similarity	0.7338	NPC95733
Intermediate Similarity	0.7338	NPC62101
Intermediate Similarity	0.7333	NPC313414
Intermediate Similarity	0.7333	NPC293424
Intermediate Similarity	0.7328	NPC166837
Intermediate Similarity	0.7317	NPC32064
Intermediate Similarity	0.7305	NPC296712
Intermediate Similarity	0.7303	NPC214239
Intermediate Similarity	0.7302	NPC51633
Intermediate Similarity	0.7292	NPC132308
Intermediate Similarity	0.729	NPC212699
Intermediate Similarity	0.729	NPC207675
Intermediate Similarity	0.7286	NPC29477
Intermediate Similarity	0.7279	NPC319950
Intermediate Similarity	0.7279	NPC197239
Intermediate Similarity	0.7279	NPC197921
Intermediate Similarity	0.7279	NPC256369
Intermediate Similarity	0.7279	NPC326860
Intermediate Similarity	0.7278	NPC174122
Intermediate Similarity	0.7278	NPC64140
Intermediate Similarity	0.7273	NPC45191
Intermediate Similarity	0.7266	NPC42383
Intermediate Similarity	0.7266	NPC307020
Intermediate Similarity	0.7266	NPC238115
Intermediate Similarity	0.726	NPC106606
Intermediate Similarity	0.7259	NPC323948
Intermediate Similarity	0.7244	NPC179686
Intermediate Similarity	0.7241	NPC470441
Intermediate Similarity	0.7239	NPC296526
Intermediate Similarity	0.7233	NPC469479
Intermediate Similarity	0.723	NPC469360
Intermediate Similarity	0.723	NPC91953
Intermediate Similarity	0.7222	NPC118419
Intermediate Similarity	0.7219	NPC17760
Intermediate Similarity	0.7219	NPC234069
Intermediate Similarity	0.7211	NPC193528
Intermediate Similarity	0.7211	NPC231163
Intermediate Similarity	0.7211	NPC318591
Intermediate Similarity	0.7208	NPC47672
Intermediate Similarity	0.7206	NPC101503
Intermediate Similarity	0.7202	NPC276120
Intermediate Similarity	0.72	NPC313918
Intermediate Similarity	0.7192	NPC138365
Intermediate Similarity	0.7192	NPC11147
Intermediate Similarity	0.7188	NPC107938
Intermediate Similarity	0.7188	NPC109637
Intermediate Similarity	0.7188	NPC294516
Intermediate Similarity	0.7188	NPC2518
Intermediate Similarity	0.7181	NPC66518
Intermediate Similarity	0.7179	NPC233926
Intermediate Similarity	0.7176	NPC234639
Intermediate Similarity	0.7176	NPC259554
Intermediate Similarity	0.717	NPC158900
Intermediate Similarity	0.7163	NPC110131
Intermediate Similarity	0.7162	NPC476989
Intermediate Similarity	0.716	NPC329731
Intermediate Similarity	0.716	NPC4910
Intermediate Similarity	0.7153	NPC37858
Intermediate Similarity	0.7153	NPC264976
Intermediate Similarity	0.7152	NPC161155
Intermediate Similarity	0.7152	NPC97004
Intermediate Similarity	0.7152	NPC136951
Intermediate Similarity	0.7143	NPC258222
Intermediate Similarity	0.7143	NPC138083
Intermediate Similarity	0.7143	NPC199462
Intermediate Similarity	0.7143	NPC471576
Intermediate Similarity	0.7143	NPC262166
Intermediate Similarity	0.7143	NPC100870
Intermediate Similarity	0.7135	NPC473378
Intermediate Similarity	0.7135	NPC473407
Intermediate Similarity	0.7135	NPC248822
Intermediate Similarity	0.7135	NPC477526
Intermediate Similarity	0.7133	NPC308571
Intermediate Similarity	0.7132	NPC263754
Intermediate Similarity	0.7132	NPC183154
Intermediate Similarity	0.7124	NPC473491
Intermediate Similarity	0.7123	NPC29650
Intermediate Similarity	0.7122	NPC27581
Intermediate Similarity	0.7121	NPC95977
Intermediate Similarity	0.7121	NPC473809
Intermediate Similarity	0.7115	NPC203424
Intermediate Similarity	0.7115	NPC206372
Intermediate Similarity	0.7113	NPC474476
Intermediate Similarity	0.7111	NPC317254
Intermediate Similarity	0.7107	NPC329640
Intermediate Similarity	0.7105	NPC97282
Intermediate Similarity	0.7101	NPC53596
Intermediate Similarity	0.7101	NPC193193
Intermediate Similarity	0.7101	NPC471308
Intermediate Similarity	0.7101	NPC41801
Intermediate Similarity	0.7101	NPC289330
Intermediate Similarity	0.7101	NPC160120
Intermediate Similarity	0.7101	NPC17388
Intermediate Similarity	0.7101	NPC31314
Intermediate Similarity	0.7099	NPC329717
Intermediate Similarity	0.7099	NPC146530
Intermediate Similarity	0.7099	NPC40234
Intermediate Similarity	0.7099	NPC475123
Intermediate Similarity	0.7099	NPC475204
Intermediate Similarity	0.7099	NPC46009
Intermediate Similarity	0.709	NPC303522
Intermediate Similarity	0.7087	NPC155847
Intermediate Similarity	0.7087	NPC289381
Intermediate Similarity	0.708	NPC159916
Intermediate Similarity	0.7077	NPC1065
Intermediate Similarity	0.7071	NPC298486
Intermediate Similarity	0.7068	NPC21890
Intermediate Similarity	0.7068	NPC269340
Intermediate Similarity	0.7063	NPC172403
Intermediate Similarity	0.7059	NPC106551
Intermediate Similarity	0.7059	NPC258992
Intermediate Similarity	0.7059	NPC188867

Drug Structure

NPD5745 OpenBabel08211708292D 40 39 0 0 1 0 0 0 0 0999 V2000 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -6.4683 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 8.2942 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 3 5 1 0 0 0 0 3 16 2 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 25 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 17 9 1 6 0 0 0 17 26 1 0 0 0 0 18 37 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 M CHG 4 28 -1 30 -1 32 -1 38 3 M END $$$$

External Identifiers

TTD
DrugBank	DB08884
ChEMBL	CHEMBL1201768
IUPHAR/BPS
PharmaGKB	PA165985534
KEGG Drug	D04288
PubChem CID
ChEBI
CAS Number	135326-11-3

Drug Properties

Molecular Weight	524.19
ALogP	-3.9564
MLogP	2.45
XLogP	-2.115
HDA	13
HBD	2
Rotatable Bonds	26
TPSA	213.94
RO5 Violation	2