NPASS drugs

Drug Information

Drug ID:	NPD1048
Drug Name:	Mersalyl
Molecular Formula:	C13H16NO5.Hg.H2O
Canonical SMILES:	COC(CN=C(c1ccccc1OCC(=O)[O-])O)[CH2].O.[Hg+]
Standard InCHI:	InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1
Standard InCHIKey:	HQRSUIDICNOLPX-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1048

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	671
0.2-0.3	3132
0.3-0.4	8994
0.4-0.5	4256
0.5-0.6	7398
0.6-0.7	6040
0.7-0.8	307
0.8-0.85	1
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	0.808	NPC227553
Intermediate Similarity	0.7986	NPC313414
Intermediate Similarity	0.7971	NPC105541
Intermediate Similarity	0.7931	NPC132771
Intermediate Similarity	0.7923	NPC5932
Intermediate Similarity	0.7803	NPC31314
Intermediate Similarity	0.7803	NPC193193
Intermediate Similarity	0.777	NPC471953
Intermediate Similarity	0.777	NPC470392
Intermediate Similarity	0.776	NPC194034
Intermediate Similarity	0.7682	NPC207675
Intermediate Similarity	0.7682	NPC212699
Intermediate Similarity	0.766	NPC282477
Intermediate Similarity	0.766	NPC284855
Intermediate Similarity	0.7639	NPC477838
Intermediate Similarity	0.7639	NPC477837
Intermediate Similarity	0.7634	NPC33717
Intermediate Similarity	0.7594	NPC43275
Intermediate Similarity	0.7594	NPC256369
Intermediate Similarity	0.7591	NPC29477
Intermediate Similarity	0.7578	NPC141068
Intermediate Similarity	0.7578	NPC46844
Intermediate Similarity	0.7537	NPC263835
Intermediate Similarity	0.7519	NPC163674
Intermediate Similarity	0.7519	NPC166837
Intermediate Similarity	0.7518	NPC274732
Intermediate Similarity	0.75	NPC149545
Intermediate Similarity	0.7483	NPC264956
Intermediate Similarity	0.7482	NPC121740
Intermediate Similarity	0.7482	NPC224774
Intermediate Similarity	0.7482	NPC258567
Intermediate Similarity	0.7481	NPC235250
Intermediate Similarity	0.7481	NPC83279
Intermediate Similarity	0.7464	NPC141739
Intermediate Similarity	0.7464	NPC136112
Intermediate Similarity	0.7462	NPC266116
Intermediate Similarity	0.746	NPC473855
Intermediate Similarity	0.746	NPC227255
Intermediate Similarity	0.7451	NPC56635
Intermediate Similarity	0.7445	NPC211218
Intermediate Similarity	0.7429	NPC146540
Intermediate Similarity	0.7429	NPC469453
Intermediate Similarity	0.7426	NPC226712
Intermediate Similarity	0.7407	NPC474874
Intermediate Similarity	0.7407	NPC476183
Intermediate Similarity	0.7394	NPC29734
Intermediate Similarity	0.7394	NPC97870
Intermediate Similarity	0.7394	NPC307123
Intermediate Similarity	0.7394	NPC247018
Intermediate Similarity	0.7391	NPC95733
Intermediate Similarity	0.7391	NPC62101
Intermediate Similarity	0.7388	NPC329980
Intermediate Similarity	0.7388	NPC101503
Intermediate Similarity	0.7381	NPC283546
Intermediate Similarity	0.7365	NPC178466
Intermediate Similarity	0.7365	NPC63628
Intermediate Similarity	0.7357	NPC473993
Intermediate Similarity	0.7353	NPC476184
Intermediate Similarity	0.7353	NPC476281
Intermediate Similarity	0.7347	NPC195814
Intermediate Similarity	0.7339	NPC132725
Intermediate Similarity	0.7333	NPC37858
Intermediate Similarity	0.7324	NPC113098
Intermediate Similarity	0.7323	NPC17537
Intermediate Similarity	0.7315	NPC97004
Intermediate Similarity	0.7315	NPC161155
Intermediate Similarity	0.7315	NPC136951
Intermediate Similarity	0.7308	NPC25067
Intermediate Similarity	0.7308	NPC231251
Intermediate Similarity	0.7308	NPC88868
Intermediate Similarity	0.7303	NPC182119
Intermediate Similarity	0.7297	NPC106183
Intermediate Similarity	0.7293	NPC303370
Intermediate Similarity	0.7292	NPC469449
Intermediate Similarity	0.7287	NPC309982
Intermediate Similarity	0.7287	NPC291837
Intermediate Similarity	0.7279	NPC328485
Intermediate Similarity	0.7279	NPC83289
Intermediate Similarity	0.7279	NPC189724
Intermediate Similarity	0.7279	NPC212850
Intermediate Similarity	0.7273	NPC267336
Intermediate Similarity	0.7273	NPC272650
Intermediate Similarity	0.7267	NPC97282
Intermediate Similarity	0.7266	NPC98509
Intermediate Similarity	0.7266	NPC176971
Intermediate Similarity	0.726	NPC38099
Intermediate Similarity	0.726	NPC26954
Intermediate Similarity	0.7259	NPC283616
Intermediate Similarity	0.7254	NPC238309
Intermediate Similarity	0.7246	NPC476278
Intermediate Similarity	0.7246	NPC302211
Intermediate Similarity	0.7246	NPC311219
Intermediate Similarity	0.7244	NPC108875
Intermediate Similarity	0.7244	NPC38079
Intermediate Similarity	0.7241	NPC6570
Intermediate Similarity	0.7241	NPC204353
Intermediate Similarity	0.7241	NPC211164
Intermediate Similarity	0.7241	NPC50896
Intermediate Similarity	0.7241	NPC326600
Intermediate Similarity	0.723	NPC204546
Intermediate Similarity	0.7226	NPC18249
Intermediate Similarity	0.7226	NPC140915
Intermediate Similarity	0.7226	NPC187028
Intermediate Similarity	0.7226	NPC305700
Intermediate Similarity	0.7226	NPC163200
Intermediate Similarity	0.7226	NPC10221
Intermediate Similarity	0.7226	NPC197741
Intermediate Similarity	0.7222	NPC51633
Intermediate Similarity	0.7222	NPC281558
Intermediate Similarity	0.7214	NPC320242
Intermediate Similarity	0.7214	NPC170749
Intermediate Similarity	0.7211	NPC299583
Intermediate Similarity	0.7209	NPC151530
Intermediate Similarity	0.7209	NPC157473
Intermediate Similarity	0.7208	NPC474560
Intermediate Similarity	0.7197	NPC199462
Intermediate Similarity	0.7194	NPC248786
Intermediate Similarity	0.7194	NPC476260
Intermediate Similarity	0.7194	NPC476241
Intermediate Similarity	0.7188	NPC470393
Intermediate Similarity	0.7188	NPC128730
Intermediate Similarity	0.7183	NPC219923
Intermediate Similarity	0.7174	NPC187868
Intermediate Similarity	0.7174	NPC474862
Intermediate Similarity	0.7174	NPC52247
Intermediate Similarity	0.7172	NPC31849
Intermediate Similarity	0.7165	NPC192596
Intermediate Similarity	0.7164	NPC301321
Intermediate Similarity	0.7163	NPC329272
Intermediate Similarity	0.7162	NPC151946
Intermediate Similarity	0.7162	NPC279573
Intermediate Similarity	0.7154	NPC241549
Intermediate Similarity	0.7154	NPC146530
Intermediate Similarity	0.7153	NPC289330
Intermediate Similarity	0.7153	NPC17388
Intermediate Similarity	0.7153	NPC473290
Intermediate Similarity	0.7153	NPC471308
Intermediate Similarity	0.7153	NPC471504
Intermediate Similarity	0.7153	NPC160120
Intermediate Similarity	0.7153	NPC53596
Intermediate Similarity	0.7143	NPC107101
Intermediate Similarity	0.7143	NPC476125
Intermediate Similarity	0.7143	NPC196091
Intermediate Similarity	0.7143	NPC166180
Intermediate Similarity	0.7143	NPC312770
Intermediate Similarity	0.7143	NPC41473
Intermediate Similarity	0.7143	NPC14600
Intermediate Similarity	0.7143	NPC269383
Intermediate Similarity	0.7143	NPC204848
Intermediate Similarity	0.7143	NPC151030
Intermediate Similarity	0.7143	NPC300955
Intermediate Similarity	0.7143	NPC160607
Intermediate Similarity	0.7143	NPC476179
Intermediate Similarity	0.7132	NPC41594
Intermediate Similarity	0.7132	NPC124916
Intermediate Similarity	0.7123	NPC253574
Intermediate Similarity	0.7123	NPC34456
Intermediate Similarity	0.7123	NPC98179
Intermediate Similarity	0.7123	NPC62366
Intermediate Similarity	0.7122	NPC325301
Intermediate Similarity	0.7113	NPC157740
Intermediate Similarity	0.7113	NPC191302
Intermediate Similarity	0.7113	NPC99798
Intermediate Similarity	0.7113	NPC153990
Intermediate Similarity	0.7113	NPC186898
Intermediate Similarity	0.7111	NPC154256
Intermediate Similarity	0.7111	NPC258992
Intermediate Similarity	0.7111	NPC290470
Intermediate Similarity	0.7111	NPC128633
Intermediate Similarity	0.7109	NPC2518
Intermediate Similarity	0.7108	NPC314025
Intermediate Similarity	0.7105	NPC245974
Intermediate Similarity	0.7103	NPC194277
Intermediate Similarity	0.7103	NPC269421
Intermediate Similarity	0.7103	NPC169766
Intermediate Similarity	0.7101	NPC267064
Intermediate Similarity	0.7101	NPC302107
Intermediate Similarity	0.7101	NPC180006
Intermediate Similarity	0.7101	NPC183262
Intermediate Similarity	0.7101	NPC204466
Intermediate Similarity	0.7101	NPC235190
Intermediate Similarity	0.7101	NPC269242
Intermediate Similarity	0.7097	NPC3371
Intermediate Similarity	0.7095	NPC225106
Intermediate Similarity	0.7095	NPC471069
Intermediate Similarity	0.7095	NPC212124
Intermediate Similarity	0.7095	NPC153818
Intermediate Similarity	0.7095	NPC294456
Intermediate Similarity	0.7095	NPC471068
Intermediate Similarity	0.7095	NPC36434
Intermediate Similarity	0.7095	NPC155963
Intermediate Similarity	0.7095	NPC184861
Intermediate Similarity	0.7095	NPC281014
Intermediate Similarity	0.7095	NPC232246
Intermediate Similarity	0.7092	NPC470510
Intermediate Similarity	0.7092	NPC182147
Intermediate Similarity	0.7092	NPC4164
Intermediate Similarity	0.7092	NPC207541
Intermediate Similarity	0.7092	NPC246133
Intermediate Similarity	0.7092	NPC170583

Drug Structure

NPD1048 OpenBabel08201723592D 24 22 0 0 1 0 0 0 0 0999 V2000 2.4553 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -4.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3131 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3605 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -3.2641 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 11.3237 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 3 0 0 0 13 17 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M RAD 1 1 2 M CHG 2 16 -1 20 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09338
ChEMBL	CHEMBL1201330
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	6771
CAS Number	486-67-9

Drug Properties

Molecular Weight	266.10
ALogP	-1.6186
MLogP	2.23
XLogP	1.179
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	91.18
RO5 Violation	0