NPASS drugs

Drug Information

Drug ID:	NPD1203
Drug Name:	Salsalate
Molecular Formula:	C14H10O5
Canonical SMILES:	Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
Standard InCHI:	InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
Standard InCHIKey:	WVYADZUPLLSGPU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1203

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	253
0.1-0.2	1230
0.2-0.3	3225
0.3-0.4	7347
0.4-0.5	5385
0.5-0.6	2835
0.6-0.7	5879
0.7-0.8	4233
0.8-0.85	450
0.85-0.9	46
0.9-0.95	5
0.95-1	2

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	0.958	NPC311219
High Similarity	0.9504	NPC4164
High Similarity	0.9262	NPC193805
High Similarity	0.9167	NPC233282
High Similarity	0.9167	NPC230951
High Similarity	0.9062	NPC287533
High Similarity	0.9048	NPC238309
High Similarity	0.8976	NPC12694
High Similarity	0.8843	NPC94637
High Similarity	0.8833	NPC128825
High Similarity	0.877	NPC328459
High Similarity	0.877	NPC90522
High Similarity	0.876	NPC45104
High Similarity	0.876	NPC137264
High Similarity	0.876	NPC217423
High Similarity	0.875	NPC188907
High Similarity	0.875	NPC197425
High Similarity	0.874	NPC71525
High Similarity	0.874	NPC22783
High Similarity	0.8722	NPC332594
High Similarity	0.872	NPC93730
High Similarity	0.8699	NPC474874
High Similarity	0.8699	NPC72977
High Similarity	0.8692	NPC113006
High Similarity	0.8689	NPC32298
High Similarity	0.8682	NPC39753
High Similarity	0.8682	NPC115998
High Similarity	0.8651	NPC6888
High Similarity	0.8636	NPC172262
High Similarity	0.8626	NPC128216
High Similarity	0.8618	NPC54243
High Similarity	0.8618	NPC35744
High Similarity	0.8618	NPC264976
High Similarity	0.8615	NPC141549
High Similarity	0.8605	NPC473019
High Similarity	0.8571	NPC9985
High Similarity	0.8571	NPC239495
High Similarity	0.8561	NPC274121
High Similarity	0.8561	NPC213216
High Similarity	0.8561	NPC50898
High Similarity	0.8561	NPC78540
High Similarity	0.8561	NPC57601
High Similarity	0.855	NPC307289
High Similarity	0.8538	NPC7569
High Similarity	0.8538	NPC42292
High Similarity	0.8538	NPC278787
High Similarity	0.8538	NPC307732
High Similarity	0.8529	NPC220106
High Similarity	0.8525	NPC33717
High Similarity	0.8504	NPC89630
High Similarity	0.8504	NPC229113
High Similarity	0.8504	NPC265910
High Similarity	0.8504	NPC91475
Intermediate Similarity	0.8496	NPC248872
Intermediate Similarity	0.8487	NPC141068
Intermediate Similarity	0.8475	NPC100551
Intermediate Similarity	0.8467	NPC105648
Intermediate Similarity	0.8462	NPC187907
Intermediate Similarity	0.845	NPC264428
Intermediate Similarity	0.8444	NPC275055
Intermediate Similarity	0.8444	NPC254841
Intermediate Similarity	0.8444	NPC299379
Intermediate Similarity	0.8444	NPC250266
Intermediate Similarity	0.8444	NPC266597
Intermediate Similarity	0.8444	NPC290291
Intermediate Similarity	0.8444	NPC188879
Intermediate Similarity	0.8438	NPC88403
Intermediate Similarity	0.8433	NPC223616
Intermediate Similarity	0.8413	NPC314329
Intermediate Similarity	0.8409	NPC262359
Intermediate Similarity	0.8406	NPC36181
Intermediate Similarity	0.84	NPC31314
Intermediate Similarity	0.84	NPC193193
Intermediate Similarity	0.8397	NPC2989
Intermediate Similarity	0.8385	NPC293453
Intermediate Similarity	0.8382	NPC99333
Intermediate Similarity	0.8382	NPC124269
Intermediate Similarity	0.8382	NPC188947
Intermediate Similarity	0.8382	NPC329225
Intermediate Similarity	0.8382	NPC147686
Intermediate Similarity	0.8382	NPC18457
Intermediate Similarity	0.8382	NPC280284
Intermediate Similarity	0.8382	NPC472460
Intermediate Similarity	0.837	NPC256042
Intermediate Similarity	0.837	NPC187432
Intermediate Similarity	0.837	NPC240593
Intermediate Similarity	0.837	NPC281917
Intermediate Similarity	0.837	NPC473887
Intermediate Similarity	0.837	NPC231772
Intermediate Similarity	0.837	NPC234133
Intermediate Similarity	0.837	NPC47815
Intermediate Similarity	0.837	NPC127447
Intermediate Similarity	0.837	NPC194281
Intermediate Similarity	0.837	NPC216361
Intermediate Similarity	0.837	NPC13408
Intermediate Similarity	0.837	NPC29353
Intermediate Similarity	0.837	NPC124784
Intermediate Similarity	0.837	NPC116775
Intermediate Similarity	0.8359	NPC107846
Intermediate Similarity	0.8358	NPC66705
Intermediate Similarity	0.8357	NPC153758
Intermediate Similarity	0.8357	NPC154217
Intermediate Similarity	0.8346	NPC87231
Intermediate Similarity	0.8346	NPC257756
Intermediate Similarity	0.8346	NPC205468
Intermediate Similarity	0.8346	NPC129132
Intermediate Similarity	0.8346	NPC212631
Intermediate Similarity	0.8345	NPC87609
Intermediate Similarity	0.8345	NPC112791
Intermediate Similarity	0.8345	NPC196459
Intermediate Similarity	0.8345	NPC95123
Intermediate Similarity	0.8345	NPC188632
Intermediate Similarity	0.8345	NPC94794
Intermediate Similarity	0.8345	NPC66404
Intermediate Similarity	0.8345	NPC470216
Intermediate Similarity	0.8345	NPC470296
Intermediate Similarity	0.8333	NPC270369
Intermediate Similarity	0.8333	NPC5515
Intermediate Similarity	0.8321	NPC261234
Intermediate Similarity	0.8321	NPC254994
Intermediate Similarity	0.8309	NPC243083
Intermediate Similarity	0.8309	NPC476480
Intermediate Similarity	0.8309	NPC296490
Intermediate Similarity	0.8309	NPC228661
Intermediate Similarity	0.8309	NPC32441
Intermediate Similarity	0.8309	NPC13768
Intermediate Similarity	0.8309	NPC103001
Intermediate Similarity	0.8309	NPC287246
Intermediate Similarity	0.8309	NPC79943
Intermediate Similarity	0.8309	NPC295261
Intermediate Similarity	0.8309	NPC84585
Intermediate Similarity	0.8309	NPC12296
Intermediate Similarity	0.8309	NPC107586
Intermediate Similarity	0.8308	NPC181715
Intermediate Similarity	0.8298	NPC180477
Intermediate Similarity	0.8293	NPC51345
Intermediate Similarity	0.8286	NPC29577
Intermediate Similarity	0.8286	NPC32470
Intermediate Similarity	0.8286	NPC134621
Intermediate Similarity	0.8286	NPC196137
Intermediate Similarity	0.8286	NPC469935
Intermediate Similarity	0.8286	NPC469953
Intermediate Similarity	0.8286	NPC1886
Intermediate Similarity	0.8286	NPC178627
Intermediate Similarity	0.8284	NPC175098
Intermediate Similarity	0.8284	NPC263670
Intermediate Similarity	0.8284	NPC188646
Intermediate Similarity	0.8284	NPC56031
Intermediate Similarity	0.8284	NPC312318
Intermediate Similarity	0.8284	NPC192304
Intermediate Similarity	0.8284	NPC139813
Intermediate Similarity	0.8284	NPC242294
Intermediate Similarity	0.8284	NPC472365
Intermediate Similarity	0.8284	NPC337373
Intermediate Similarity	0.8279	NPC211421
Intermediate Similarity	0.8273	NPC471520
Intermediate Similarity	0.8271	NPC313618
Intermediate Similarity	0.8271	NPC186097
Intermediate Similarity	0.8271	NPC475009
Intermediate Similarity	0.8271	NPC64359
Intermediate Similarity	0.8271	NPC475008
Intermediate Similarity	0.8271	NPC473584
Intermediate Similarity	0.8271	NPC31872
Intermediate Similarity	0.8271	NPC308037
Intermediate Similarity	0.8271	NPC475589
Intermediate Similarity	0.8268	NPC198336
Intermediate Similarity	0.8261	NPC269652
Intermediate Similarity	0.8261	NPC270883
Intermediate Similarity	0.8261	NPC172986
Intermediate Similarity	0.8261	NPC235239
Intermediate Similarity	0.8261	NPC145673
Intermediate Similarity	0.8261	NPC261227
Intermediate Similarity	0.8261	NPC281207
Intermediate Similarity	0.8261	NPC69769
Intermediate Similarity	0.8254	NPC470092
Intermediate Similarity	0.8248	NPC118813
Intermediate Similarity	0.8248	NPC201395
Intermediate Similarity	0.8244	NPC2401
Intermediate Similarity	0.8244	NPC2596
Intermediate Similarity	0.8231	NPC95309
Intermediate Similarity	0.8227	NPC57470
Intermediate Similarity	0.8227	NPC237208
Intermediate Similarity	0.8227	NPC181388
Intermediate Similarity	0.8227	NPC470322
Intermediate Similarity	0.8227	NPC267509
Intermediate Similarity	0.8222	NPC286336
Intermediate Similarity	0.8209	NPC25937
Intermediate Similarity	0.8209	NPC10971
Intermediate Similarity	0.8203	NPC291189
Intermediate Similarity	0.8203	NPC69403
Intermediate Similarity	0.8203	NPC283514
Intermediate Similarity	0.8201	NPC64908
Intermediate Similarity	0.8201	NPC156590
Intermediate Similarity	0.8201	NPC310128
Intermediate Similarity	0.8201	NPC3188
Intermediate Similarity	0.8201	NPC147688
Intermediate Similarity	0.8201	NPC118840
Intermediate Similarity	0.8201	NPC110969
Intermediate Similarity	0.8201	NPC205006
Intermediate Similarity	0.8201	NPC136840

Drug Structure

NPD1203 OpenBabel08211700192D 21 22 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000734
DrugBank	DB01399
ChEMBL	CHEMBL154111
IUPHAR/BPS
PharmaGKB	PA164745462
KEGG Drug	D00428
PubChem CID	5161
ChEBI	9014
CAS Number	552-94-3

Drug Properties

Molecular Weight	258.05
ALogP	-0.7912
MLogP	2.45
XLogP	4.365
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	83.83
RO5 Violation	0