NPASS drugs

Drug Information

Drug ID:	NPD68
Drug Name:	Calcium Dobesilate
Molecular Formula:	2C6H6O5S.Ca
Canonical SMILES:	Oc1ccc(c(c1)S(=O)(=O)O)O.[O-]c1ccc(c(c1)S(=O)(=O)O)[O-].[Ca+2]
Standard InCHI:	InChI=1S/2C6H6O5S.Ca/c27-4-1-2-5(8)6(3-4)12(9,10)11;/h21-3,7-8H,(H,9,10,11);/q;;+2/p-2
Standard InCHIKey:	QGNBTYAQAPLTMX-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD68

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	258
0.1-0.2	3659
0.2-0.3	11180
0.3-0.4	5455
0.4-0.5	8512
0.5-0.6	1635
0.6-0.7	185
0.7-0.8	5
0.8-0.85	0
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	0.8925	NPC277758
Intermediate Similarity	0.7912	NPC65517
Intermediate Similarity	0.7473	NPC100980
Intermediate Similarity	0.7113	NPC204932
Intermediate Similarity	0.7059	NPC157213
Intermediate Similarity	0.7041	NPC270094
Remote Similarity	0.6939	NPC4154
Remote Similarity	0.6923	NPC288923
Remote Similarity	0.6804	NPC322285
Remote Similarity	0.6792	NPC29373
Remote Similarity	0.6702	NPC215445
Remote Similarity	0.6667	NPC38459
Remote Similarity	0.6667	NPC265146
Remote Similarity	0.6667	NPC319826
Remote Similarity	0.6667	NPC124436
Remote Similarity	0.6667	NPC33756
Remote Similarity	0.6635	NPC280254
Remote Similarity	0.6607	NPC477801
Remote Similarity	0.6607	NPC477802
Remote Similarity	0.6604	NPC312304
Remote Similarity	0.6602	NPC175313
Remote Similarity	0.6602	NPC248817
Remote Similarity	0.6602	NPC150837
Remote Similarity	0.6602	NPC286904
Remote Similarity	0.6587	NPC179468
Remote Similarity	0.6571	NPC104216
Remote Similarity	0.6545	NPC140619
Remote Similarity	0.6545	NPC88420
Remote Similarity	0.6545	NPC152097
Remote Similarity	0.6545	NPC475078
Remote Similarity	0.6538	NPC197783
Remote Similarity	0.6538	NPC155393
Remote Similarity	0.6505	NPC23837
Remote Similarity	0.6486	NPC275104
Remote Similarity	0.6486	NPC260775
Remote Similarity	0.6486	NPC307039
Remote Similarity	0.6476	NPC407
Remote Similarity	0.6476	NPC184169
Remote Similarity	0.6476	NPC307235
Remote Similarity	0.6476	NPC23167
Remote Similarity	0.6449	NPC47950
Remote Similarity	0.6449	NPC300017
Remote Similarity	0.6449	NPC300478
Remote Similarity	0.6429	NPC12931
Remote Similarity	0.6429	NPC48730
Remote Similarity	0.6429	NPC129373
Remote Similarity	0.6429	NPC130756
Remote Similarity	0.6429	NPC130103
Remote Similarity	0.6429	NPC70677
Remote Similarity	0.6429	NPC248396
Remote Similarity	0.6415	NPC113460
Remote Similarity	0.6415	NPC25493
Remote Similarity	0.6415	NPC27974
Remote Similarity	0.6404	NPC93831
Remote Similarity	0.6389	NPC270547
Remote Similarity	0.6389	NPC45040
Remote Similarity	0.6381	NPC252149
Remote Similarity	0.6372	NPC80800
Remote Similarity	0.6372	NPC12221
Remote Similarity	0.6355	NPC318325
Remote Similarity	0.6355	NPC177420
Remote Similarity	0.6355	NPC123273
Remote Similarity	0.6355	NPC280347
Remote Similarity	0.6355	NPC98772
Remote Similarity	0.6355	NPC258219
Remote Similarity	0.6355	NPC242240
Remote Similarity	0.633	NPC325292
Remote Similarity	0.633	NPC181709
Remote Similarity	0.633	NPC138117
Remote Similarity	0.6316	NPC108497
Remote Similarity	0.6316	NPC233827
Remote Similarity	0.6296	NPC55561
Remote Similarity	0.6296	NPC192
Remote Similarity	0.6296	NPC151764
Remote Similarity	0.6273	NPC151715
Remote Similarity	0.6273	NPC16649
Remote Similarity	0.6273	NPC32977
Remote Similarity	0.6273	NPC114325
Remote Similarity	0.6273	NPC81010
Remote Similarity	0.6273	NPC128062
Remote Similarity	0.6262	NPC19680
Remote Similarity	0.6261	NPC475580
Remote Similarity	0.6261	NPC130817
Remote Similarity	0.625	NPC474073
Remote Similarity	0.6239	NPC204210
Remote Similarity	0.6239	NPC231150
Remote Similarity	0.6239	NPC322888
Remote Similarity	0.6239	NPC474352
Remote Similarity	0.6239	NPC155908
Remote Similarity	0.6239	NPC174048
Remote Similarity	0.6239	NPC304541
Remote Similarity	0.6239	NPC306074
Remote Similarity	0.6228	NPC477685
Remote Similarity	0.6216	NPC313650
Remote Similarity	0.6216	NPC286006
Remote Similarity	0.6216	NPC257182
Remote Similarity	0.6216	NPC274678
Remote Similarity	0.6216	NPC26244
Remote Similarity	0.6216	NPC107522
Remote Similarity	0.6216	NPC246679
Remote Similarity	0.6207	NPC47284
Remote Similarity	0.6195	NPC130193
Remote Similarity	0.6186	NPC169450
Remote Similarity	0.6182	NPC147284
Remote Similarity	0.6182	NPC3358
Remote Similarity	0.6182	NPC295295
Remote Similarity	0.6182	NPC306884
Remote Similarity	0.6182	NPC210497
Remote Similarity	0.6182	NPC162314
Remote Similarity	0.6182	NPC55903
Remote Similarity	0.6182	NPC94139
Remote Similarity	0.6182	NPC271440
Remote Similarity	0.6176	NPC124576
Remote Similarity	0.6174	NPC269212
Remote Similarity	0.6161	NPC473388
Remote Similarity	0.6161	NPC283711
Remote Similarity	0.6161	NPC82664
Remote Similarity	0.6161	NPC132271
Remote Similarity	0.6161	NPC292730
Remote Similarity	0.6161	NPC216520
Remote Similarity	0.616	NPC323074
Remote Similarity	0.6154	NPC155072
Remote Similarity	0.6154	NPC67250
Remote Similarity	0.6154	NPC232654
Remote Similarity	0.6154	NPC53740
Remote Similarity	0.6154	NPC54765
Remote Similarity	0.614	NPC174911
Remote Similarity	0.614	NPC223393
Remote Similarity	0.614	NPC328793
Remote Similarity	0.6134	NPC473524
Remote Similarity	0.6126	NPC27323
Remote Similarity	0.6126	NPC316301
Remote Similarity	0.6126	NPC245187
Remote Similarity	0.6126	NPC152415
Remote Similarity	0.6126	NPC76938
Remote Similarity	0.6121	NPC323810
Remote Similarity	0.6121	NPC272029
Remote Similarity	0.6111	NPC318581
Remote Similarity	0.6111	NPC325544
Remote Similarity	0.6111	NPC477037
Remote Similarity	0.6106	NPC201967
Remote Similarity	0.6106	NPC291789
Remote Similarity	0.6106	NPC107619
Remote Similarity	0.6106	NPC315921
Remote Similarity	0.6106	NPC260000
Remote Similarity	0.6106	NPC109955
Remote Similarity	0.6102	NPC124712
Remote Similarity	0.6102	NPC320439
Remote Similarity	0.6102	NPC233320
Remote Similarity	0.6087	NPC40258
Remote Similarity	0.6087	NPC7686
Remote Similarity	0.6087	NPC91461
Remote Similarity	0.6083	NPC471535
Remote Similarity	0.6071	NPC32714
Remote Similarity	0.6071	NPC8392
Remote Similarity	0.6055	NPC70436
Remote Similarity	0.6053	NPC314803
Remote Similarity	0.6053	NPC280869
Remote Similarity	0.6053	NPC245561
Remote Similarity	0.6053	NPC92730
Remote Similarity	0.6053	NPC132078
Remote Similarity	0.6053	NPC171843
Remote Similarity	0.6053	NPC80027
Remote Similarity	0.6053	NPC128723
Remote Similarity	0.6053	NPC216468
Remote Similarity	0.6053	NPC131587
Remote Similarity	0.6053	NPC51333
Remote Similarity	0.6053	NPC78119
Remote Similarity	0.605	NPC95344
Remote Similarity	0.6034	NPC13426
Remote Similarity	0.6034	NPC68269
Remote Similarity	0.6034	NPC235762
Remote Similarity	0.6034	NPC471228
Remote Similarity	0.6033	NPC228609
Remote Similarity	0.6018	NPC259512
Remote Similarity	0.6018	NPC312132
Remote Similarity	0.6018	NPC202986
Remote Similarity	0.6017	NPC469913
Remote Similarity	0.6	NPC161571
Remote Similarity	0.6	NPC10588
Remote Similarity	0.6	NPC316052
Remote Similarity	0.6	NPC98392
Remote Similarity	0.6	NPC72729
Remote Similarity	0.6	NPC275053
Remote Similarity	0.6	NPC318429
Remote Similarity	0.6	NPC253746
Remote Similarity	0.6	NPC52472
Remote Similarity	0.6	NPC248573
Remote Similarity	0.6	NPC213730
Remote Similarity	0.6	NPC166761
Remote Similarity	0.6	NPC294741
Remote Similarity	0.5983	NPC475225
Remote Similarity	0.5983	NPC52087
Remote Similarity	0.5983	NPC288411
Remote Similarity	0.5983	NPC471511
Remote Similarity	0.5982	NPC289769
Remote Similarity	0.5965	NPC79241
Remote Similarity	0.5965	NPC156313
Remote Similarity	0.5965	NPC32674
Remote Similarity	0.5965	NPC225464

Drug Structure

NPD68 OpenBabel08201723032D 29 28 0 0 0 0 0 0 0 0999 V2000 10.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6962 -3.9641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6962 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 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 -2.0000 0.0000 C 0 0 0 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 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -1.2101 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 8.5622 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 23 24 2 0 0 0 0 M CHG 3 7 -1 8 -1 25 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	189.99
ALogP	-1.4621
MLogP	1.46
XLogP	0.376
HDA	3
HBD	3
Rotatable Bonds	4
TPSA	103.21
RO5 Violation	0