NPASS drugs

Drug Information

Drug ID:	NPD7813
Drug Name:	Gadofosveset trisodium
Molecular Formula:	C33H44N3O14P.Gd.3Na
Canonical SMILES:	[O-]C(=O)CN(C(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Gd+3]
Standard InCHI:	InChI=1S/C33H44N3O14P.Gd.3Na/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;/q;+3;3*+1/p-6
Standard InCHIKey:	XGOSYNSWSRUASG-UHFFFAOYSA-H
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7813

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	91
0.1-0.2	668
0.2-0.3	1914
0.3-0.4	9819
0.4-0.5	15792
0.5-0.6	2378
0.6-0.7	219
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7368	NPC136453
Intermediate Similarity	0.7313	NPC105114
Intermediate Similarity	0.7313	NPC239990
Intermediate Similarity	0.7313	NPC152850
Intermediate Similarity	0.7313	NPC89923
Intermediate Similarity	0.7313	NPC71933
Intermediate Similarity	0.7153	NPC157311
Intermediate Similarity	0.7101	NPC44805
Intermediate Similarity	0.7101	NPC8761
Remote Similarity	0.6944	NPC161069
Remote Similarity	0.6901	NPC127741
Remote Similarity	0.6806	NPC476259
Remote Similarity	0.6759	NPC168113
Remote Similarity	0.6757	NPC138775
Remote Similarity	0.6738	NPC246079
Remote Similarity	0.6721	NPC322598
Remote Similarity	0.6712	NPC197682
Remote Similarity	0.6712	NPC176226
Remote Similarity	0.6691	NPC319766
Remote Similarity	0.669	NPC313663
Remote Similarity	0.6667	NPC45777
Remote Similarity	0.6667	NPC477061
Remote Similarity	0.6642	NPC470546
Remote Similarity	0.6622	NPC5620
Remote Similarity	0.6622	NPC209509
Remote Similarity	0.6617	NPC470544
Remote Similarity	0.6599	NPC139326
Remote Similarity	0.6589	NPC65855
Remote Similarity	0.6589	NPC292758
Remote Similarity	0.6575	NPC239762
Remote Similarity	0.6575	NPC163392
Remote Similarity	0.6567	NPC470545
Remote Similarity	0.6554	NPC475128
Remote Similarity	0.6552	NPC475710
Remote Similarity	0.6552	NPC478140
Remote Similarity	0.6547	NPC47667
Remote Similarity	0.6531	NPC469426
Remote Similarity	0.6531	NPC263493
Remote Similarity	0.6531	NPC469427
Remote Similarity	0.6531	NPC269398
Remote Similarity	0.6525	NPC473322
Remote Similarity	0.6522	NPC46427
Remote Similarity	0.649	NPC105717
Remote Similarity	0.6462	NPC158854
Remote Similarity	0.6449	NPC252878
Remote Similarity	0.6447	NPC129666
Remote Similarity	0.6438	NPC471265
Remote Similarity	0.6438	NPC471264
Remote Similarity	0.6438	NPC68865
Remote Similarity	0.6434	NPC255447
Remote Similarity	0.6429	NPC477248
Remote Similarity	0.6429	NPC477249
Remote Similarity	0.6429	NPC122590
Remote Similarity	0.6424	NPC145113
Remote Similarity	0.6424	NPC260194
Remote Similarity	0.6408	NPC111428
Remote Similarity	0.6406	NPC473418
Remote Similarity	0.6403	NPC35996
Remote Similarity	0.64	NPC473922
Remote Similarity	0.6397	NPC310467
Remote Similarity	0.6395	NPC132636
Remote Similarity	0.6382	NPC473541
Remote Similarity	0.6377	NPC314192
Remote Similarity	0.6377	NPC71684
Remote Similarity	0.6364	NPC69496
Remote Similarity	0.6349	NPC316797
Remote Similarity	0.6345	NPC287401
Remote Similarity	0.634	NPC94602
Remote Similarity	0.6333	NPC476978
Remote Similarity	0.6331	NPC84281
Remote Similarity	0.6331	NPC291027
Remote Similarity	0.6331	NPC169485
Remote Similarity	0.6331	NPC213126
Remote Similarity	0.6331	NPC317474
Remote Similarity	0.6324	NPC169328
Remote Similarity	0.6323	NPC286551
Remote Similarity	0.6316	NPC329761
Remote Similarity	0.6316	NPC475578
Remote Similarity	0.6316	NPC225648
Remote Similarity	0.6312	NPC474847
Remote Similarity	0.6304	NPC478014
Remote Similarity	0.6304	NPC476990
Remote Similarity	0.6304	NPC478015
Remote Similarity	0.6304	NPC478016
Remote Similarity	0.6294	NPC40488
Remote Similarity	0.6291	NPC315266
Remote Similarity	0.6289	NPC471527
Remote Similarity	0.6284	NPC92784
Remote Similarity	0.6284	NPC98424
Remote Similarity	0.6284	NPC470884
Remote Similarity	0.6284	NPC178662
Remote Similarity	0.6284	NPC476133
Remote Similarity	0.6282	NPC275839
Remote Similarity	0.6279	NPC476198
Remote Similarity	0.6277	NPC314992
Remote Similarity	0.6277	NPC237420
Remote Similarity	0.6276	NPC246913
Remote Similarity	0.6259	NPC202521
Remote Similarity	0.625	NPC262077
Remote Similarity	0.625	NPC73644
Remote Similarity	0.625	NPC2265
Remote Similarity	0.6241	NPC222466
Remote Similarity	0.6234	NPC2501
Remote Similarity	0.6233	NPC233910
Remote Similarity	0.6233	NPC245836
Remote Similarity	0.6225	NPC315283
Remote Similarity	0.6225	NPC314388
Remote Similarity	0.6222	NPC473869
Remote Similarity	0.6218	NPC473341
Remote Similarity	0.6214	NPC473749
Remote Similarity	0.6209	NPC135121
Remote Similarity	0.6209	NPC328824
Remote Similarity	0.6207	NPC130309
Remote Similarity	0.6205	NPC476227
Remote Similarity	0.6202	NPC113326
Remote Similarity	0.6202	NPC88267
Remote Similarity	0.6202	NPC194390
Remote Similarity	0.6202	NPC224610
Remote Similarity	0.6197	NPC101719
Remote Similarity	0.619	NPC132847
Remote Similarity	0.6187	NPC190663
Remote Similarity	0.6184	NPC313867
Remote Similarity	0.6184	NPC316008
Remote Similarity	0.6183	NPC21929
Remote Similarity	0.617	NPC6975
Remote Similarity	0.6169	NPC240848
Remote Similarity	0.6165	NPC319579
Remote Similarity	0.6159	NPC89324
Remote Similarity	0.6154	NPC477937
Remote Similarity	0.6154	NPC67043
Remote Similarity	0.6154	NPC162104
Remote Similarity	0.6144	NPC314358
Remote Similarity	0.6142	NPC221825
Remote Similarity	0.6133	NPC268841
Remote Similarity	0.6133	NPC46098
Remote Similarity	0.6133	NPC307357
Remote Similarity	0.6131	NPC239357
Remote Similarity	0.6129	NPC476757
Remote Similarity	0.6127	NPC307020
Remote Similarity	0.6127	NPC285394
Remote Similarity	0.6127	NPC22746
Remote Similarity	0.6122	NPC244866
Remote Similarity	0.6121	NPC40234
Remote Similarity	0.6118	NPC52748
Remote Similarity	0.6116	NPC325441
Remote Similarity	0.6111	NPC471052
Remote Similarity	0.6111	NPC199738
Remote Similarity	0.6111	NPC471051
Remote Similarity	0.6111	NPC471053
Remote Similarity	0.6111	NPC210950
Remote Similarity	0.6111	NPC311242
Remote Similarity	0.6108	NPC158277
Remote Similarity	0.6103	NPC246904
Remote Similarity	0.6099	NPC160493
Remote Similarity	0.6098	NPC294516
Remote Similarity	0.6098	NPC107938
Remote Similarity	0.6094	NPC228400
Remote Similarity	0.6094	NPC214200
Remote Similarity	0.6094	NPC474582
Remote Similarity	0.609	NPC475168
Remote Similarity	0.609	NPC473491
Remote Similarity	0.609	NPC7817
Remote Similarity	0.6087	NPC84129
Remote Similarity	0.6084	NPC230611
Remote Similarity	0.6084	NPC4974
Remote Similarity	0.6081	NPC64897
Remote Similarity	0.6081	NPC90693
Remote Similarity	0.6078	NPC477217
Remote Similarity	0.6078	NPC266741
Remote Similarity	0.6078	NPC201244
Remote Similarity	0.6074	NPC273814
Remote Similarity	0.6074	NPC63931
Remote Similarity	0.6071	NPC80150
Remote Similarity	0.6069	NPC469666
Remote Similarity	0.6067	NPC77992
Remote Similarity	0.6062	NPC197743
Remote Similarity	0.6062	NPC324850
Remote Similarity	0.6062	NPC297145
Remote Similarity	0.6062	NPC217801
Remote Similarity	0.6058	NPC473573
Remote Similarity	0.6058	NPC473507
Remote Similarity	0.6058	NPC101139
Remote Similarity	0.6056	NPC474082
Remote Similarity	0.6056	NPC175726
Remote Similarity	0.6054	NPC257390
Remote Similarity	0.6053	NPC57976
Remote Similarity	0.6051	NPC233702
Remote Similarity	0.6051	NPC470274
Remote Similarity	0.6048	NPC248670
Remote Similarity	0.6043	NPC473860
Remote Similarity	0.6042	NPC473111
Remote Similarity	0.6042	NPC473110
Remote Similarity	0.604	NPC474855
Remote Similarity	0.604	NPC151706
Remote Similarity	0.604	NPC475598
Remote Similarity	0.604	NPC118099
Remote Similarity	0.604	NPC76785
Remote Similarity	0.604	NPC474787
Remote Similarity	0.604	NPC9687
Remote Similarity	0.604	NPC475318

Drug Structure

NPD7813 OpenBabel08211712032D 55 53 0 0 1 0 0 0 0 0999 V2000 12.9959 -6.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -10.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7370 -7.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2887 -5.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -9.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6304 -9.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7711 -7.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3228 -6.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 -8.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7609 -8.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -6.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 -7.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0640 -7.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9676 -8.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.6962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3660 -6.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -3.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6962 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5000 -6.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -8.2942 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5000 -4.8301 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5000 -3.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.8301 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.5502 -4.1553 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 13.9959 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 15.9959 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 15.9959 -2.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 34 1 0 0 0 0 18 28 1 0 0 0 0 18 34 1 0 0 0 0 19 29 1 0 0 0 0 19 35 1 0 0 0 0 20 30 1 0 0 0 0 20 35 1 0 0 0 0 21 31 1 0 0 0 0 21 36 1 0 0 0 0 22 32 1 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 33 1 0 0 0 0 25 33 1 0 0 0 0 26 36 1 0 0 0 0 27 50 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 30 42 1 0 0 0 0 31 43 2 0 0 0 0 31 44 1 0 0 0 0 32 45 2 0 0 0 0 32 46 1 0 0 0 0 47 51 1 0 0 0 0 48 51 2 0 0 0 0 49 51 1 0 0 0 0 50 51 1 0 0 0 0 M CHG 8 38 -1 40 -1 42 -1 44 -1 46 -1 47 -1 52 3 53 1 M CHG 2 54 1 55 1 M END $$$$

External Identifiers

TTD
DrugBank	DB06705
ChEMBL	CHEMBL1908362
IUPHAR/BPS
PharmaGKB	PA165958378
KEGG Drug	D04286
PubChem CID
ChEBI
CAS Number	193901-90-5

Drug Properties

Molecular Weight	731.21
ALogP	-7.358
MLogP	3.11
XLogP	1.648
HDA	17
HBD	0
Rotatable Bonds	29
TPSA	278.77
RO5 Violation	2