NPASS drugs

Drug Information

Drug ID:	NPD1169
Drug Name:	Metabromsalan
Molecular Formula:	C13H9Br2NO2
Canonical SMILES:	Brc1cc(Br)c(c(c1)C(=Nc1ccccc1)O)O
Standard InCHI:	InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)
Standard InCHIKey:	YALKQBRWLMDVSA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1169

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	243
0.1-0.2	2454
0.2-0.3	10088
0.3-0.4	3218
0.4-0.5	11952
0.5-0.6	2701
0.6-0.7	217
0.7-0.8	17
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	0.7622	NPC475735
Intermediate Similarity	0.7463	NPC471488
Intermediate Similarity	0.7431	NPC474091
Intermediate Similarity	0.7407	NPC94217
Intermediate Similarity	0.7365	NPC126637
Intermediate Similarity	0.7333	NPC33244
Intermediate Similarity	0.7317	NPC247980
Intermediate Similarity	0.731	NPC99280
Intermediate Similarity	0.7286	NPC471486
Intermediate Similarity	0.726	NPC473724
Intermediate Similarity	0.7239	NPC471487
Intermediate Similarity	0.7239	NPC473358
Intermediate Similarity	0.7164	NPC473372
Intermediate Similarity	0.7164	NPC54543
Intermediate Similarity	0.709	NPC471495
Intermediate Similarity	0.7029	NPC115803
Intermediate Similarity	0.702	NPC309667
Remote Similarity	0.6978	NPC222982
Remote Similarity	0.6974	NPC213471
Remote Similarity	0.6963	NPC153690
Remote Similarity	0.6948	NPC474128
Remote Similarity	0.6889	NPC76327
Remote Similarity	0.6887	NPC120114
Remote Similarity	0.6887	NPC71888
Remote Similarity	0.6835	NPC59387
Remote Similarity	0.6809	NPC147957
Remote Similarity	0.6797	NPC166667
Remote Similarity	0.6788	NPC255721
Remote Similarity	0.6776	NPC303993
Remote Similarity	0.677	NPC184161
Remote Similarity	0.677	NPC475432
Remote Similarity	0.6765	NPC37584
Remote Similarity	0.6739	NPC9336
Remote Similarity	0.6711	NPC202776
Remote Similarity	0.6689	NPC313466
Remote Similarity	0.6687	NPC475983
Remote Similarity	0.6667	NPC315921
Remote Similarity	0.6667	NPC314113
Remote Similarity	0.6646	NPC78530
Remote Similarity	0.6646	NPC135349
Remote Similarity	0.6646	NPC323798
Remote Similarity	0.6627	NPC306366
Remote Similarity	0.6606	NPC473738
Remote Similarity	0.6605	NPC258222
Remote Similarity	0.66	NPC197680
Remote Similarity	0.66	NPC259098
Remote Similarity	0.6594	NPC96224
Remote Similarity	0.6594	NPC24101
Remote Similarity	0.6581	NPC475132
Remote Similarity	0.6581	NPC474587
Remote Similarity	0.6571	NPC227553
Remote Similarity	0.6566	NPC291359
Remote Similarity	0.6564	NPC47672
Remote Similarity	0.6538	NPC475293
Remote Similarity	0.6536	NPC166624
Remote Similarity	0.6536	NPC474753
Remote Similarity	0.651	NPC213414
Remote Similarity	0.6494	NPC184437
Remote Similarity	0.6494	NPC163810
Remote Similarity	0.6494	NPC184465
Remote Similarity	0.649	NPC477839
Remote Similarity	0.6458	NPC82963
Remote Similarity	0.6452	NPC244890
Remote Similarity	0.6446	NPC477889
Remote Similarity	0.6446	NPC233926
Remote Similarity	0.6446	NPC156311
Remote Similarity	0.6443	NPC105999
Remote Similarity	0.6442	NPC76412
Remote Similarity	0.6438	NPC470472
Remote Similarity	0.6438	NPC38483
Remote Similarity	0.6433	NPC197045
Remote Similarity	0.6429	NPC235628
Remote Similarity	0.6429	NPC259017
Remote Similarity	0.6414	NPC38458
Remote Similarity	0.6414	NPC311737
Remote Similarity	0.6412	NPC204179
Remote Similarity	0.641	NPC470471
Remote Similarity	0.64	NPC325013
Remote Similarity	0.6382	NPC13004
Remote Similarity	0.6376	NPC296202
Remote Similarity	0.6375	NPC60553
Remote Similarity	0.6374	NPC19555
Remote Similarity	0.637	NPC5932
Remote Similarity	0.6364	NPC219383
Remote Similarity	0.6358	NPC220311
Remote Similarity	0.6351	NPC284078
Remote Similarity	0.635	NPC178681
Remote Similarity	0.635	NPC178902
Remote Similarity	0.6331	NPC231705
Remote Similarity	0.6329	NPC470470
Remote Similarity	0.6327	NPC43275
Remote Similarity	0.6324	NPC70201
Remote Similarity	0.6319	NPC118202
Remote Similarity	0.6312	NPC258056
Remote Similarity	0.6312	NPC470090
Remote Similarity	0.6309	NPC7830
Remote Similarity	0.6307	NPC9475
Remote Similarity	0.6301	NPC288430
Remote Similarity	0.6301	NPC257354
Remote Similarity	0.6299	NPC478071
Remote Similarity	0.6299	NPC474087
Remote Similarity	0.6294	NPC133470
Remote Similarity	0.6294	NPC289776
Remote Similarity	0.6294	NPC191863
Remote Similarity	0.6286	NPC142297
Remote Similarity	0.6284	NPC180207
Remote Similarity	0.6282	NPC243404
Remote Similarity	0.6279	NPC252149
Remote Similarity	0.6268	NPC474149
Remote Similarity	0.6266	NPC316574
Remote Similarity	0.6259	NPC211551
Remote Similarity	0.6258	NPC11449
Remote Similarity	0.625	NPC225857
Remote Similarity	0.625	NPC10730
Remote Similarity	0.625	NPC264782
Remote Similarity	0.625	NPC76400
Remote Similarity	0.625	NPC10875
Remote Similarity	0.6235	NPC123848
Remote Similarity	0.6232	NPC311660
Remote Similarity	0.6222	NPC33168
Remote Similarity	0.6216	NPC268572
Remote Similarity	0.6207	NPC205652
Remote Similarity	0.6205	NPC109968
Remote Similarity	0.6197	NPC316052
Remote Similarity	0.6194	NPC128062
Remote Similarity	0.619	NPC283468
Remote Similarity	0.6188	NPC181526
Remote Similarity	0.6187	NPC256838
Remote Similarity	0.6178	NPC300678
Remote Similarity	0.6176	NPC107619
Remote Similarity	0.6176	NPC103250
Remote Similarity	0.6173	NPC118794
Remote Similarity	0.6171	NPC83241
Remote Similarity	0.617	NPC44836
Remote Similarity	0.6167	NPC74618
Remote Similarity	0.6167	NPC301941
Remote Similarity	0.6167	NPC214188
Remote Similarity	0.6164	NPC317254
Remote Similarity	0.6164	NPC37302
Remote Similarity	0.6159	NPC471314
Remote Similarity	0.6159	NPC471315
Remote Similarity	0.6158	NPC168153
Remote Similarity	0.6154	NPC476685
Remote Similarity	0.6154	NPC476687
Remote Similarity	0.6154	NPC476689
Remote Similarity	0.6149	NPC280853
Remote Similarity	0.6149	NPC122009
Remote Similarity	0.6136	NPC474409
Remote Similarity	0.6127	NPC471178
Remote Similarity	0.6125	NPC474673
Remote Similarity	0.6124	NPC469979
Remote Similarity	0.6121	NPC315829
Remote Similarity	0.6121	NPC161292
Remote Similarity	0.6119	NPC271440
Remote Similarity	0.6118	NPC84606
Remote Similarity	0.6115	NPC158078
Remote Similarity	0.6115	NPC168393
Remote Similarity	0.6111	NPC301702
Remote Similarity	0.6111	NPC163674
Remote Similarity	0.6111	NPC245657
Remote Similarity	0.6111	NPC285016
Remote Similarity	0.6108	NPC322283
Remote Similarity	0.6105	NPC199737
Remote Similarity	0.6105	NPC471177
Remote Similarity	0.6105	NPC124542
Remote Similarity	0.6105	NPC59779
Remote Similarity	0.6102	NPC95412
Remote Similarity	0.6096	NPC470550
Remote Similarity	0.609	NPC47950
Remote Similarity	0.6089	NPC110454
Remote Similarity	0.6089	NPC298981
Remote Similarity	0.6089	NPC470502
Remote Similarity	0.6089	NPC126128
Remote Similarity	0.6089	NPC94174
Remote Similarity	0.6089	NPC473462
Remote Similarity	0.6089	NPC207819
Remote Similarity	0.6089	NPC274002
Remote Similarity	0.6089	NPC472331
Remote Similarity	0.6089	NPC126515
Remote Similarity	0.6087	NPC471596
Remote Similarity	0.6087	NPC29601
Remote Similarity	0.6078	NPC137117
Remote Similarity	0.6078	NPC205946
Remote Similarity	0.6071	NPC119860
Remote Similarity	0.6071	NPC102216
Remote Similarity	0.6067	NPC288943
Remote Similarity	0.6067	NPC112823
Remote Similarity	0.6067	NPC252817
Remote Similarity	0.6067	NPC41801
Remote Similarity	0.6065	NPC159987
Remote Similarity	0.6065	NPC78061
Remote Similarity	0.6065	NPC122359
Remote Similarity	0.6064	NPC222018
Remote Similarity	0.6062	NPC470249
Remote Similarity	0.6057	NPC44161
Remote Similarity	0.6056	NPC290534
Remote Similarity	0.6053	NPC219444
Remote Similarity	0.6049	NPC477837
Remote Similarity	0.6049	NPC477838
Remote Similarity	0.6045	NPC45040

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	368.90
ALogP	1.2357
MLogP	2.34
XLogP	5.287
HDA	2
HBD	2
Rotatable Bonds	6
TPSA	52.82
RO5 Violation	1