NPASS drugs

Drug Information

Drug ID:	NPD2594
Drug Name:	Bephenium Hydroxynaphthoate
Molecular Formula:	C17H22NO.C11H8O3
Canonical SMILES:	C[N+](Cc1ccccc1)(CCOc1ccccc1)C.OC(=O)c1cc2ccccc2cc1[O-]
Standard InCHI:	InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
Standard InCHIKey:	PMPQCPQAHTXCDK-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2594

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	140
0.1-0.2	1332
0.2-0.3	6873
0.3-0.4	5874
0.4-0.5	5345
0.5-0.6	9035
0.6-0.7	2114
0.7-0.8	171
0.8-0.85	6
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	0.8306	NPC255253
Intermediate Similarity	0.8198	NPC313918
Intermediate Similarity	0.8189	NPC172403
Intermediate Similarity	0.813	NPC263835
Intermediate Similarity	0.8051	NPC95977
Intermediate Similarity	0.8016	NPC328267
Intermediate Similarity	0.7879	NPC266425
Intermediate Similarity	0.7851	NPC26524
Intermediate Similarity	0.784	NPC321133
Intermediate Similarity	0.7829	NPC218323
Intermediate Similarity	0.7795	NPC471315
Intermediate Similarity	0.7795	NPC471314
Intermediate Similarity	0.7794	NPC212850
Intermediate Similarity	0.7794	NPC83289
Intermediate Similarity	0.7794	NPC189724
Intermediate Similarity	0.776	NPC256369
Intermediate Similarity	0.7739	NPC316797
Intermediate Similarity	0.7734	NPC217277
Intermediate Similarity	0.7734	NPC211218
Intermediate Similarity	0.7652	NPC471576
Intermediate Similarity	0.7627	NPC42383
Intermediate Similarity	0.7619	NPC43275
Intermediate Similarity	0.7576	NPC283079
Intermediate Similarity	0.7571	NPC247298
Intermediate Similarity	0.7563	NPC326801
Intermediate Similarity	0.7559	NPC471308
Intermediate Similarity	0.7559	NPC17388
Intermediate Similarity	0.7559	NPC53596
Intermediate Similarity	0.7559	NPC289330
Intermediate Similarity	0.7559	NPC160120
Intermediate Similarity	0.7538	NPC95733
Intermediate Similarity	0.7538	NPC62101
Intermediate Similarity	0.7537	NPC274732
Intermediate Similarity	0.7537	NPC118419
Intermediate Similarity	0.7536	NPC314682
Intermediate Similarity	0.7519	NPC160193
Intermediate Similarity	0.75	NPC186469
Intermediate Similarity	0.7482	NPC474915
Intermediate Similarity	0.7482	NPC328750
Intermediate Similarity	0.7482	NPC470925
Intermediate Similarity	0.7482	NPC188163
Intermediate Similarity	0.7482	NPC213206
Intermediate Similarity	0.7481	NPC141739
Intermediate Similarity	0.7481	NPC29477
Intermediate Similarity	0.7481	NPC320242
Intermediate Similarity	0.7481	NPC136112
Intermediate Similarity	0.7465	NPC245974
Intermediate Similarity	0.7458	NPC192596
Intermediate Similarity	0.7445	NPC307682
Intermediate Similarity	0.7444	NPC471321
Intermediate Similarity	0.7444	NPC471306
Intermediate Similarity	0.744	NPC303370
Intermediate Similarity	0.7438	NPC97811
Intermediate Similarity	0.7407	NPC471953
Intermediate Similarity	0.7394	NPC110337
Intermediate Similarity	0.7391	NPC231163
Intermediate Similarity	0.7391	NPC318591
Intermediate Similarity	0.7373	NPC51633
Intermediate Similarity	0.7372	NPC11147
Intermediate Similarity	0.7348	NPC110131
Intermediate Similarity	0.7343	NPC296085
Intermediate Similarity	0.7333	NPC470393
Intermediate Similarity	0.7323	NPC323948
Intermediate Similarity	0.7304	NPC471581
Intermediate Similarity	0.7273	NPC185838
Intermediate Similarity	0.7266	NPC193528
Intermediate Similarity	0.7265	NPC95755
Intermediate Similarity	0.7258	NPC166837
Intermediate Similarity	0.7258	NPC21890
Intermediate Similarity	0.7257	NPC177844
Intermediate Similarity	0.7257	NPC99886
Intermediate Similarity	0.7257	NPC259134
Intermediate Similarity	0.7257	NPC8002
Intermediate Similarity	0.7254	NPC476567
Intermediate Similarity	0.7254	NPC136860
Intermediate Similarity	0.7254	NPC128019
Intermediate Similarity	0.725	NPC38079
Intermediate Similarity	0.725	NPC108875
Intermediate Similarity	0.7236	NPC24777
Intermediate Similarity	0.7231	NPC318357
Intermediate Similarity	0.7226	NPC325568
Intermediate Similarity	0.7222	NPC71629
Intermediate Similarity	0.7213	NPC157473
Intermediate Similarity	0.7213	NPC151530
Intermediate Similarity	0.7197	NPC307020
Intermediate Similarity	0.7194	NPC42793
Intermediate Similarity	0.7194	NPC231884
Intermediate Similarity	0.7194	NPC167944
Intermediate Similarity	0.7193	NPC71853
Intermediate Similarity	0.719	NPC473855
Intermediate Similarity	0.7174	NPC29650
Intermediate Similarity	0.7172	NPC321505
Intermediate Similarity	0.7172	NPC476151
Intermediate Similarity	0.7172	NPC210437
Intermediate Similarity	0.7172	NPC253883
Intermediate Similarity	0.7172	NPC16107
Intermediate Similarity	0.7172	NPC95075
Intermediate Similarity	0.7172	NPC106295
Intermediate Similarity	0.7172	NPC144863
Intermediate Similarity	0.7172	NPC90844
Intermediate Similarity	0.7172	NPC191376
Intermediate Similarity	0.7172	NPC51957
Intermediate Similarity	0.7172	NPC179825
Intermediate Similarity	0.7172	NPC476144
Intermediate Similarity	0.7164	NPC301713
Intermediate Similarity	0.7162	NPC206372
Intermediate Similarity	0.7162	NPC203424
Intermediate Similarity	0.7154	NPC41801
Intermediate Similarity	0.7154	NPC146530
Intermediate Similarity	0.7153	NPC470392
Intermediate Similarity	0.7153	NPC130926
Intermediate Similarity	0.7153	NPC97870
Intermediate Similarity	0.7153	NPC247018
Intermediate Similarity	0.7153	NPC307123
Intermediate Similarity	0.7143	NPC155847
Intermediate Similarity	0.7143	NPC289381
Intermediate Similarity	0.7133	NPC135349
Intermediate Similarity	0.7133	NPC247639
Intermediate Similarity	0.7133	NPC25084
Intermediate Similarity	0.7131	NPC176971
Intermediate Similarity	0.7131	NPC113457
Intermediate Similarity	0.713	NPC321956
Intermediate Similarity	0.7123	NPC246587
Intermediate Similarity	0.7123	NPC476571
Intermediate Similarity	0.7123	NPC475959
Intermediate Similarity	0.7123	NPC7467
Intermediate Similarity	0.7123	NPC428
Intermediate Similarity	0.7123	NPC147390
Intermediate Similarity	0.7123	NPC24233
Intermediate Similarity	0.7123	NPC135538
Intermediate Similarity	0.7122	NPC138365
Intermediate Similarity	0.7121	NPC298486
Intermediate Similarity	0.712	NPC266932
Intermediate Similarity	0.7119	NPC470161
Intermediate Similarity	0.7117	NPC125306
Intermediate Similarity	0.7111	NPC251571
Intermediate Similarity	0.7107	NPC283546
Intermediate Similarity	0.7101	NPC132308
Intermediate Similarity	0.7101	NPC160692
Intermediate Similarity	0.7099	NPC83279
Intermediate Similarity	0.7097	NPC474272
Intermediate Similarity	0.7092	NPC36434
Intermediate Similarity	0.709	NPC124776
Intermediate Similarity	0.7086	NPC129603
Intermediate Similarity	0.7083	NPC300166
Intermediate Similarity	0.7075	NPC219162
Intermediate Similarity	0.7075	NPC92541
Intermediate Similarity	0.7075	NPC477565
Intermediate Similarity	0.7075	NPC103379
Intermediate Similarity	0.7073	NPC35543
Intermediate Similarity	0.7073	NPC258171
Intermediate Similarity	0.7071	NPC131204
Intermediate Similarity	0.7071	NPC301050
Intermediate Similarity	0.7071	NPC7018
Intermediate Similarity	0.7071	NPC416184
Intermediate Similarity	0.7059	NPC155838
Intermediate Similarity	0.7049	NPC128730
Intermediate Similarity	0.7049	NPC475269
Intermediate Similarity	0.7049	NPC473393
Intermediate Similarity	0.7042	NPC298821
Intermediate Similarity	0.7034	NPC189908
Intermediate Similarity	0.7034	NPC9373
Intermediate Similarity	0.7027	NPC47672
Intermediate Similarity	0.7021	NPC471316
Intermediate Similarity	0.7021	NPC253429
Intermediate Similarity	0.7016	NPC245115
Intermediate Similarity	0.7016	NPC309982
Intermediate Similarity	0.7016	NPC201959
Intermediate Similarity	0.7007	NPC35961
Intermediate Similarity	0.7007	NPC195749
Intermediate Similarity	0.7007	NPC52029
Intermediate Similarity	0.7	NPC237227
Intermediate Similarity	0.7	NPC233926
Intermediate Similarity	0.7	NPC196708
Intermediate Similarity	0.7	NPC315257
Intermediate Similarity	0.7	NPC471649
Intermediate Similarity	0.7	NPC107101
Remote Similarity	0.6993	NPC123761
Remote Similarity	0.6993	NPC204546
Remote Similarity	0.6992	NPC326447
Remote Similarity	0.6986	NPC473934
Remote Similarity	0.698	NPC326316
Remote Similarity	0.698	NPC81733
Remote Similarity	0.6977	NPC258992
Remote Similarity	0.6974	NPC315707
Remote Similarity	0.6974	NPC78359
Remote Similarity	0.6974	NPC65490
Remote Similarity	0.6974	NPC148014
Remote Similarity	0.6974	NPC40389
Remote Similarity	0.6972	NPC299583
Remote Similarity	0.6967	NPC474603
Remote Similarity	0.6967	NPC241224
Remote Similarity	0.6967	NPC12987
Remote Similarity	0.6966	NPC136951
Remote Similarity	0.6966	NPC161155
Remote Similarity	0.6966	NPC97004
Remote Similarity	0.696	NPC82016
Remote Similarity	0.6959	NPC207824
Remote Similarity	0.6959	NPC258222
Remote Similarity	0.6959	NPC60538

Drug Structure

NPD2594 OpenBabel08211702172D 34 36 0 0 0 0 0 0 0 0999 V2000 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 2 18 1 31 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	256.17
ALogP	-1.3586
MLogP	3.11
XLogP	5.133
HDA	0
HBD	0
Rotatable Bonds	8
TPSA	9.23
RO5 Violation	1