NPASS drugs

Drug Information

Drug ID:	NPD4288
Drug Name:	Merbromin
Molecular Formula:	C20H9Br2O5.Hg.2Na.H2O
Canonical SMILES:	[O]C1=C=C2Oc3cc([O-])c(cc3C(=C2C=C1Br)c1ccccc1C(=O)[O-])Br.[OH-].[Na+].[Na+].[Hg+]
Standard InCHI:	InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,23H,(H,25,26);;;;1H2/q;3*+1;/p-3
Standard InCHIKey:	IETXPQQHQVBOOJ-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4288

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	351
0.1-0.2	1477
0.2-0.3	3246
0.3-0.4	8386
0.4-0.5	4425
0.5-0.6	3810
0.6-0.7	6627
0.7-0.8	2566
0.8-0.85	2
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	0.8182	NPC254994
Intermediate Similarity	0.8038	NPC131766
Intermediate Similarity	0.7964	NPC472206
Intermediate Similarity	0.7935	NPC103001
Intermediate Similarity	0.7901	NPC295036
Intermediate Similarity	0.7895	NPC307289
Intermediate Similarity	0.7885	NPC71903
Intermediate Similarity	0.7862	NPC71739
Intermediate Similarity	0.7862	NPC295696
Intermediate Similarity	0.7857	NPC66705
Intermediate Similarity	0.7853	NPC189773
Intermediate Similarity	0.7848	NPC105648
Intermediate Similarity	0.7834	NPC310370
Intermediate Similarity	0.7834	NPC136095
Intermediate Similarity	0.7834	NPC155552
Intermediate Similarity	0.7834	NPC183642
Intermediate Similarity	0.7834	NPC170812
Intermediate Similarity	0.7826	NPC142863
Intermediate Similarity	0.7821	NPC228661
Intermediate Similarity	0.7812	NPC29577
Intermediate Similarity	0.7812	NPC32470
Intermediate Similarity	0.7812	NPC134621
Intermediate Similarity	0.7791	NPC470107
Intermediate Similarity	0.7785	NPC220106
Intermediate Similarity	0.7778	NPC470566
Intermediate Similarity	0.7778	NPC113006
Intermediate Similarity	0.7764	NPC154217
Intermediate Similarity	0.7764	NPC237208
Intermediate Similarity	0.7764	NPC267509
Intermediate Similarity	0.775	NPC66404
Intermediate Similarity	0.775	NPC95123
Intermediate Similarity	0.7742	NPC172262
Intermediate Similarity	0.7736	NPC250755
Intermediate Similarity	0.7733	NPC470567
Intermediate Similarity	0.773	NPC10027
Intermediate Similarity	0.773	NPC65775
Intermediate Similarity	0.7716	NPC12305
Intermediate Similarity	0.7716	NPC180477
Intermediate Similarity	0.7716	NPC140120
Intermediate Similarity	0.7712	NPC137264
Intermediate Similarity	0.7707	NPC307883
Intermediate Similarity	0.7707	NPC266597
Intermediate Similarity	0.7707	NPC250266
Intermediate Similarity	0.7707	NPC332594
Intermediate Similarity	0.7702	NPC469953
Intermediate Similarity	0.7702	NPC1886
Intermediate Similarity	0.7702	NPC196137
Intermediate Similarity	0.7692	NPC9985
Intermediate Similarity	0.7692	NPC239495
Intermediate Similarity	0.7692	NPC223616
Intermediate Similarity	0.7688	NPC36181
Intermediate Similarity	0.7688	NPC472840
Intermediate Similarity	0.7688	NPC202981
Intermediate Similarity	0.7688	NPC251372
Intermediate Similarity	0.7688	NPC310340
Intermediate Similarity	0.7683	NPC309979
Intermediate Similarity	0.7683	NPC307780
Intermediate Similarity	0.7679	NPC474373
Intermediate Similarity	0.7677	NPC274121
Intermediate Similarity	0.7677	NPC57601
Intermediate Similarity	0.7677	NPC50898
Intermediate Similarity	0.7677	NPC292998
Intermediate Similarity	0.7677	NPC78540
Intermediate Similarity	0.7677	NPC213216
Intermediate Similarity	0.7673	NPC261227
Intermediate Similarity	0.7673	NPC275734
Intermediate Similarity	0.7673	NPC172986
Intermediate Similarity	0.7673	NPC270883
Intermediate Similarity	0.7669	NPC208303
Intermediate Similarity	0.7669	NPC37139
Intermediate Similarity	0.7669	NPC105415
Intermediate Similarity	0.7669	NPC161864
Intermediate Similarity	0.7667	NPC168259
Intermediate Similarity	0.7658	NPC201395
Intermediate Similarity	0.7654	NPC181388
Intermediate Similarity	0.7654	NPC57470
Intermediate Similarity	0.7654	NPC470322
Intermediate Similarity	0.7647	NPC115998
Intermediate Similarity	0.7647	NPC39753
Intermediate Similarity	0.7643	NPC231772
Intermediate Similarity	0.7643	NPC234133
Intermediate Similarity	0.7643	NPC127447
Intermediate Similarity	0.7643	NPC124784
Intermediate Similarity	0.7643	NPC13408
Intermediate Similarity	0.7643	NPC473887
Intermediate Similarity	0.7643	NPC29353
Intermediate Similarity	0.7643	NPC254741
Intermediate Similarity	0.7643	NPC47815
Intermediate Similarity	0.7643	NPC194281
Intermediate Similarity	0.764	NPC112791
Intermediate Similarity	0.764	NPC188632
Intermediate Similarity	0.764	NPC470216
Intermediate Similarity	0.764	NPC87609
Intermediate Similarity	0.764	NPC196459
Intermediate Similarity	0.764	NPC94794
Intermediate Similarity	0.764	NPC11700
Intermediate Similarity	0.764	NPC219915
Intermediate Similarity	0.764	NPC470296
Intermediate Similarity	0.764	NPC38219
Intermediate Similarity	0.7636	NPC39819
Intermediate Similarity	0.7636	NPC316960
Intermediate Similarity	0.7636	NPC148945
Intermediate Similarity	0.7636	NPC204561
Intermediate Similarity	0.7636	NPC317715
Intermediate Similarity	0.7636	NPC258249
Intermediate Similarity	0.7636	NPC78835
Intermediate Similarity	0.7636	NPC309512
Intermediate Similarity	0.7628	NPC248872
Intermediate Similarity	0.7625	NPC14871
Intermediate Similarity	0.7625	NPC156590
Intermediate Similarity	0.7625	NPC103362
Intermediate Similarity	0.7625	NPC118840
Intermediate Similarity	0.7625	NPC205006
Intermediate Similarity	0.7625	NPC147688
Intermediate Similarity	0.7625	NPC110969
Intermediate Similarity	0.7625	NPC64908
Intermediate Similarity	0.7622	NPC235033
Intermediate Similarity	0.7622	NPC70764
Intermediate Similarity	0.7622	NPC469932
Intermediate Similarity	0.7622	NPC233267
Intermediate Similarity	0.7622	NPC473978
Intermediate Similarity	0.7622	NPC73132
Intermediate Similarity	0.7622	NPC291049
Intermediate Similarity	0.7622	NPC471235
Intermediate Similarity	0.7622	NPC470710
Intermediate Similarity	0.7622	NPC146014
Intermediate Similarity	0.7622	NPC6923
Intermediate Similarity	0.7622	NPC103116
Intermediate Similarity	0.761	NPC220062
Intermediate Similarity	0.761	NPC303633
Intermediate Similarity	0.761	NPC216978
Intermediate Similarity	0.761	NPC316480
Intermediate Similarity	0.761	NPC473209
Intermediate Similarity	0.761	NPC78913
Intermediate Similarity	0.761	NPC18260
Intermediate Similarity	0.761	NPC55018
Intermediate Similarity	0.761	NPC96565
Intermediate Similarity	0.761	NPC301217
Intermediate Similarity	0.761	NPC261234
Intermediate Similarity	0.7607	NPC97716
Intermediate Similarity	0.7607	NPC104406
Intermediate Similarity	0.7607	NPC24673
Intermediate Similarity	0.7607	NPC79469
Intermediate Similarity	0.7607	NPC201731
Intermediate Similarity	0.7607	NPC17101
Intermediate Similarity	0.7607	NPC297886
Intermediate Similarity	0.7607	NPC237635
Intermediate Similarity	0.7607	NPC77903
Intermediate Similarity	0.7607	NPC249942
Intermediate Similarity	0.7595	NPC162680
Intermediate Similarity	0.7595	NPC221046
Intermediate Similarity	0.7595	NPC290291
Intermediate Similarity	0.7595	NPC294409
Intermediate Similarity	0.7595	NPC116632
Intermediate Similarity	0.7595	NPC275055
Intermediate Similarity	0.7595	NPC299379
Intermediate Similarity	0.7595	NPC7013
Intermediate Similarity	0.7595	NPC209560
Intermediate Similarity	0.7595	NPC303644
Intermediate Similarity	0.7595	NPC181124
Intermediate Similarity	0.7593	NPC303185
Intermediate Similarity	0.7593	NPC178627
Intermediate Similarity	0.7593	NPC184649
Intermediate Similarity	0.7593	NPC234629
Intermediate Similarity	0.7593	NPC312789
Intermediate Similarity	0.7593	NPC311741
Intermediate Similarity	0.7593	NPC469935
Intermediate Similarity	0.759	NPC217447
Intermediate Similarity	0.759	NPC474656
Intermediate Similarity	0.7582	NPC197425
Intermediate Similarity	0.758	NPC39426
Intermediate Similarity	0.758	NPC234560
Intermediate Similarity	0.7578	NPC78803
Intermediate Similarity	0.7578	NPC62840
Intermediate Similarity	0.7578	NPC59739
Intermediate Similarity	0.7578	NPC226636
Intermediate Similarity	0.7578	NPC299080
Intermediate Similarity	0.7578	NPC144499
Intermediate Similarity	0.7578	NPC214236
Intermediate Similarity	0.7578	NPC217083
Intermediate Similarity	0.7578	NPC11561
Intermediate Similarity	0.7578	NPC473042
Intermediate Similarity	0.7578	NPC293852
Intermediate Similarity	0.7576	NPC151973
Intermediate Similarity	0.7576	NPC194379
Intermediate Similarity	0.7576	NPC150928
Intermediate Similarity	0.7576	NPC158866
Intermediate Similarity	0.7576	NPC60413
Intermediate Similarity	0.7564	NPC131950
Intermediate Similarity	0.7562	NPC235239
Intermediate Similarity	0.7562	NPC150522
Intermediate Similarity	0.7562	NPC69769
Intermediate Similarity	0.7562	NPC159275
Intermediate Similarity	0.7562	NPC475680
Intermediate Similarity	0.7562	NPC269652
Intermediate Similarity	0.7562	NPC241100
Intermediate Similarity	0.7562	NPC305355
Intermediate Similarity	0.7562	NPC281207
Intermediate Similarity	0.7561	NPC266572
Intermediate Similarity	0.7561	NPC469933

Drug Structure

NPD4288 OpenBabel08211704462D 32 31 0 0 0 0 0 0 0 0999 V2000 7.4449 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -7.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -1.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -6.5167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9808 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -8.0167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2487 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -2.1947 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -4.6500 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -0.5167 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -2.5833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5782 -2.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 31 32 1 0 0 0 0 M RAD 1 24 2 M CHG 6 23 -1 26 -1 28 1 29 1 30 1 31 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	485.87
ALogP	-0.2268
MLogP	2.89
XLogP	6.748
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	92.65
RO5 Violation	1