NPASS drugs

Drug Information

Drug ID:	NPD3294
Drug Name:	Omigapil
Molecular Formula:	C19H17NO
Canonical SMILES:	C#CCN(CC1=Cc2ccccc2Oc2c1cccc2)C
Standard InCHI:	InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
Standard InCHIKey:	QLMMOGWZCFQAPU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3294

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	181
0.1-0.2	1402
0.2-0.3	6654
0.3-0.4	6378
0.4-0.5	4723
0.5-0.6	8964
0.6-0.7	2474
0.7-0.8	113
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	0.8	NPC283079
Intermediate Similarity	0.7966	NPC186469
Intermediate Similarity	0.7891	NPC328267
Intermediate Similarity	0.7857	NPC321133
Intermediate Similarity	0.7857	NPC263835
Intermediate Similarity	0.7786	NPC172403
Intermediate Similarity	0.7752	NPC255253
Intermediate Similarity	0.7731	NPC326801
Intermediate Similarity	0.7724	NPC26524
Intermediate Similarity	0.771	NPC218323
Intermediate Similarity	0.7674	NPC471315
Intermediate Similarity	0.7674	NPC471314
Intermediate Similarity	0.7638	NPC43275
Intermediate Similarity	0.7556	NPC118419
Intermediate Similarity	0.75	NPC42383
Intermediate Similarity	0.75	NPC475269
Intermediate Similarity	0.7483	NPC473934
Intermediate Similarity	0.7459	NPC97811
Intermediate Similarity	0.7442	NPC471308
Intermediate Similarity	0.7442	NPC17388
Intermediate Similarity	0.7442	NPC53596
Intermediate Similarity	0.7442	NPC289330
Intermediate Similarity	0.7442	NPC160120
Intermediate Similarity	0.7436	NPC95755
Intermediate Similarity	0.7391	NPC11147
Intermediate Similarity	0.7372	NPC266425
Intermediate Similarity	0.7368	NPC136112
Intermediate Similarity	0.7368	NPC141739
Intermediate Similarity	0.7364	NPC256369
Intermediate Similarity	0.7348	NPC217277
Intermediate Similarity	0.7348	NPC211218
Intermediate Similarity	0.7305	NPC212850
Intermediate Similarity	0.7305	NPC189724
Intermediate Similarity	0.7305	NPC314682
Intermediate Similarity	0.7305	NPC83289
Intermediate Similarity	0.7293	NPC95733
Intermediate Similarity	0.7293	NPC62101
Intermediate Similarity	0.7288	NPC313918
Intermediate Similarity	0.7286	NPC193528
Intermediate Similarity	0.7286	NPC231163
Intermediate Similarity	0.7286	NPC318591
Intermediate Similarity	0.728	NPC21890
Intermediate Similarity	0.7279	NPC160193
Intermediate Similarity	0.7254	NPC213206
Intermediate Similarity	0.7254	NPC474915
Intermediate Similarity	0.7254	NPC328750
Intermediate Similarity	0.7254	NPC188163
Intermediate Similarity	0.7252	NPC318357
Intermediate Similarity	0.7246	NPC325568
Intermediate Similarity	0.7239	NPC29477
Intermediate Similarity	0.7227	NPC471576
Intermediate Similarity	0.7214	NPC167944
Intermediate Similarity	0.7214	NPC307682
Intermediate Similarity	0.7214	NPC42793
Intermediate Similarity	0.7214	NPC231884
Intermediate Similarity	0.7213	NPC470393
Intermediate Similarity	0.72	NPC95977
Intermediate Similarity	0.7197	NPC211992
Intermediate Similarity	0.7192	NPC476144
Intermediate Similarity	0.7192	NPC51957
Intermediate Similarity	0.7192	NPC210437
Intermediate Similarity	0.7192	NPC16107
Intermediate Similarity	0.7192	NPC476151
Intermediate Similarity	0.7192	NPC106295
Intermediate Similarity	0.7188	NPC303370
Intermediate Similarity	0.7185	NPC301713
Intermediate Similarity	0.7167	NPC155847
Intermediate Similarity	0.7167	NPC289381
Intermediate Similarity	0.7167	NPC316797
Intermediate Similarity	0.7155	NPC321956
Intermediate Similarity	0.7154	NPC113457
Intermediate Similarity	0.7143	NPC7467
Intermediate Similarity	0.7143	NPC166837
Intermediate Similarity	0.7143	NPC470161
Intermediate Similarity	0.7143	NPC298486
Intermediate Similarity	0.7133	NPC475557
Intermediate Similarity	0.7133	NPC470925
Intermediate Similarity	0.7131	NPC38079
Intermediate Similarity	0.7131	NPC108875
Intermediate Similarity	0.7123	NPC296085
Intermediate Similarity	0.7111	NPC320242
Intermediate Similarity	0.7111	NPC110131
Intermediate Similarity	0.7107	NPC300166
Intermediate Similarity	0.7105	NPC129603
Intermediate Similarity	0.7103	NPC247298
Intermediate Similarity	0.7099	NPC59561
Intermediate Similarity	0.7099	NPC172253
Intermediate Similarity	0.7095	NPC477565
Intermediate Similarity	0.7095	NPC103379
Intermediate Similarity	0.7087	NPC474920
Intermediate Similarity	0.708	NPC471306
Intermediate Similarity	0.708	NPC471321
Intermediate Similarity	0.7077	NPC323948
Intermediate Similarity	0.7073	NPC473855
Intermediate Similarity	0.7069	NPC71853
Intermediate Similarity	0.7055	NPC185838
Intermediate Similarity	0.705	NPC474200
Intermediate Similarity	0.7049	NPC12870
Intermediate Similarity	0.7049	NPC192596
Intermediate Similarity	0.7049	NPC24327
Intermediate Similarity	0.7039	NPC323443
Intermediate Similarity	0.7039	NPC180756
Intermediate Similarity	0.7034	NPC471581
Intermediate Similarity	0.7034	NPC136860
Intermediate Similarity	0.7034	NPC128019
Intermediate Similarity	0.7034	NPC476567
Intermediate Similarity	0.7031	NPC141003
Intermediate Similarity	0.7031	NPC35344
Intermediate Similarity	0.7008	NPC266932
Intermediate Similarity	0.7007	NPC245974
Intermediate Similarity	0.7007	NPC251571
Intermediate Similarity	0.7007	NPC71629
Intermediate Similarity	0.7	NPC326316
Intermediate Similarity	0.7	NPC81733
Remote Similarity	0.6993	NPC65490
Remote Similarity	0.6993	NPC78359
Remote Similarity	0.6993	NPC315707
Remote Similarity	0.6993	NPC40389
Remote Similarity	0.6993	NPC148014
Remote Similarity	0.6992	NPC212559
Remote Similarity	0.6992	NPC241224
Remote Similarity	0.6991	NPC125306
Remote Similarity	0.6984	NPC474272
Remote Similarity	0.6983	NPC99886
Remote Similarity	0.6983	NPC259134
Remote Similarity	0.6983	NPC8002
Remote Similarity	0.6983	NPC177844
Remote Similarity	0.6978	NPC114102
Remote Similarity	0.6967	NPC307425
Remote Similarity	0.6967	NPC51633
Remote Similarity	0.696	NPC194034
Remote Similarity	0.6959	NPC321505
Remote Similarity	0.6959	NPC179825
Remote Similarity	0.6959	NPC191376
Remote Similarity	0.6957	NPC155838
Remote Similarity	0.6953	NPC280760
Remote Similarity	0.6947	NPC120075
Remote Similarity	0.6939	NPC189908
Remote Similarity	0.6939	NPC145304
Remote Similarity	0.6935	NPC473393
Remote Similarity	0.6935	NPC139891
Remote Similarity	0.6929	NPC470392
Remote Similarity	0.6929	NPC2682
Remote Similarity	0.6929	NPC106141
Remote Similarity	0.6929	NPC475852
Remote Similarity	0.6929	NPC214869
Remote Similarity	0.6928	NPC25084
Remote Similarity	0.6928	NPC247639
Remote Similarity	0.6923	NPC283169
Remote Similarity	0.6923	NPC471316
Remote Similarity	0.6923	NPC51345
Remote Similarity	0.6923	NPC464
Remote Similarity	0.6923	NPC185541
Remote Similarity	0.6923	NPC473718
Remote Similarity	0.6918	NPC135349
Remote Similarity	0.6917	NPC41801
Remote Similarity	0.6913	NPC147390
Remote Similarity	0.6913	NPC428
Remote Similarity	0.6913	NPC135538
Remote Similarity	0.6913	NPC475959
Remote Similarity	0.6913	NPC24233
Remote Similarity	0.6913	NPC246587
Remote Similarity	0.6913	NPC476571
Remote Similarity	0.6912	NPC159132
Remote Similarity	0.6906	NPC35961
Remote Similarity	0.6906	NPC195749
Remote Similarity	0.6906	NPC52029
Remote Similarity	0.6905	NPC201959
Remote Similarity	0.6905	NPC24101
Remote Similarity	0.6905	NPC75440
Remote Similarity	0.6905	NPC96224
Remote Similarity	0.6905	NPC146530
Remote Similarity	0.6903	NPC18402
Remote Similarity	0.6901	NPC237227
Remote Similarity	0.6901	NPC475828
Remote Similarity	0.6897	NPC323204
Remote Similarity	0.6894	NPC152159
Remote Similarity	0.6889	NPC150026
Remote Similarity	0.6889	NPC100099
Remote Similarity	0.6889	NPC36016
Remote Similarity	0.6889	NPC188997
Remote Similarity	0.6885	NPC107101
Remote Similarity	0.6879	NPC132308
Remote Similarity	0.6879	NPC160692
Remote Similarity	0.6875	NPC233238
Remote Similarity	0.6875	NPC231572
Remote Similarity	0.687	NPC33717
Remote Similarity	0.687	NPC54507
Remote Similarity	0.687	NPC69539
Remote Similarity	0.687	NPC85292
Remote Similarity	0.687	NPC229147
Remote Similarity	0.6867	NPC258222
Remote Similarity	0.6866	NPC83279
Remote Similarity	0.6863	NPC39701
Remote Similarity	0.6863	NPC207757
Remote Similarity	0.6863	NPC110416
Remote Similarity	0.6863	NPC93593
Remote Similarity	0.6863	NPC469817
Remote Similarity	0.6863	NPC184026
Remote Similarity	0.6863	NPC189266

Drug Structure

NPD3294 OpenBabel08211703112D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.4801 5.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 1.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 4.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 2.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000328
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	275.13
ALogP	1.0217
MLogP	3.33
XLogP	4.85
HDA	1
HBD	0
Rotatable Bonds	4
TPSA	12.47
RO5 Violation	0