NPASS drugs

Drug Information

Drug ID:	NPD3431
Drug Name:	Zolpidem
Molecular Formula:	C19H21N3O
Canonical SMILES:	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C
Standard InCHI:	InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
Standard InCHIKey:	ZAFYATHCZYHLPB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3431

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	521
0.1-0.2	5635
0.2-0.3	16214
0.3-0.4	4814
0.4-0.5	1478
0.5-0.6	1496
0.6-0.7	668
0.7-0.8	63
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	0.8418	NPC317054
Intermediate Similarity	0.7933	NPC56233
Intermediate Similarity	0.7722	NPC478182
Intermediate Similarity	0.77	NPC116555
Intermediate Similarity	0.7573	NPC267811
Intermediate Similarity	0.7556	NPC293487
Intermediate Similarity	0.7527	NPC478184
Intermediate Similarity	0.7487	NPC469308
Intermediate Similarity	0.7446	NPC478183
Intermediate Similarity	0.7396	NPC476341
Intermediate Similarity	0.7384	NPC65408
Intermediate Similarity	0.7377	NPC470203
Intermediate Similarity	0.7377	NPC478185
Intermediate Similarity	0.7366	NPC91895
Intermediate Similarity	0.733	NPC191415
Intermediate Similarity	0.7322	NPC470204
Intermediate Similarity	0.7303	NPC470111
Intermediate Similarity	0.7293	NPC476297
Intermediate Similarity	0.7293	NPC476219
Intermediate Similarity	0.7277	NPC16659
Intermediate Similarity	0.7273	NPC32534
Intermediate Similarity	0.7268	NPC17273
Intermediate Similarity	0.7268	NPC141612
Intermediate Similarity	0.7268	NPC135601
Intermediate Similarity	0.726	NPC282247
Intermediate Similarity	0.7258	NPC114637
Intermediate Similarity	0.7254	NPC21429
Intermediate Similarity	0.7225	NPC265710
Intermediate Similarity	0.7222	NPC40070
Intermediate Similarity	0.7216	NPC99939
Intermediate Similarity	0.7216	NPC308931
Intermediate Similarity	0.7202	NPC102755
Intermediate Similarity	0.7189	NPC194881
Intermediate Similarity	0.7189	NPC116622
Intermediate Similarity	0.7188	NPC73994
Intermediate Similarity	0.7135	NPC248462
Intermediate Similarity	0.7135	NPC12649
Intermediate Similarity	0.7129	NPC471603
Intermediate Similarity	0.7123	NPC267078
Intermediate Similarity	0.7123	NPC935
Intermediate Similarity	0.7111	NPC201380
Intermediate Similarity	0.7111	NPC179787
Intermediate Similarity	0.7098	NPC24864
Intermediate Similarity	0.7097	NPC225018
Intermediate Similarity	0.7091	NPC474357
Intermediate Similarity	0.7083	NPC83774
Intermediate Similarity	0.7083	NPC240088
Intermediate Similarity	0.7083	NPC473380
Intermediate Similarity	0.7079	NPC474916
Intermediate Similarity	0.7078	NPC470323
Intermediate Similarity	0.7073	NPC317701
Intermediate Similarity	0.7072	NPC321911
Intermediate Similarity	0.7068	NPC469529
Intermediate Similarity	0.7056	NPC478186
Intermediate Similarity	0.7056	NPC63545
Intermediate Similarity	0.705	NPC326422
Intermediate Similarity	0.7047	NPC11126
Intermediate Similarity	0.7043	NPC122141
Intermediate Similarity	0.7032	NPC69843
Intermediate Similarity	0.702	NPC472289
Intermediate Similarity	0.7017	NPC114209
Intermediate Similarity	0.7017	NPC469811
Intermediate Similarity	0.701	NPC61011
Intermediate Similarity	0.7005	NPC62749
Remote Similarity	0.6995	NPC64436
Remote Similarity	0.699	NPC228835
Remote Similarity	0.6989	NPC477591
Remote Similarity	0.6968	NPC265100
Remote Similarity	0.6967	NPC6865
Remote Similarity	0.6967	NPC153980
Remote Similarity	0.6961	NPC81535
Remote Similarity	0.6957	NPC325903
Remote Similarity	0.695	NPC473763
Remote Similarity	0.695	NPC117244
Remote Similarity	0.6935	NPC236711
Remote Similarity	0.6919	NPC72956
Remote Similarity	0.6915	NPC242116
Remote Similarity	0.6912	NPC474389
Remote Similarity	0.6907	NPC157583
Remote Similarity	0.6906	NPC470440
Remote Similarity	0.6904	NPC477003
Remote Similarity	0.6904	NPC467063
Remote Similarity	0.6904	NPC108011
Remote Similarity	0.6904	NPC46895
Remote Similarity	0.6902	NPC472260
Remote Similarity	0.69	NPC324091
Remote Similarity	0.6897	NPC128244
Remote Similarity	0.6893	NPC150259
Remote Similarity	0.6893	NPC251722
Remote Similarity	0.6893	NPC314102
Remote Similarity	0.6891	NPC469938
Remote Similarity	0.689	NPC243850
Remote Similarity	0.6888	NPC307191
Remote Similarity	0.6878	NPC271797
Remote Similarity	0.6878	NPC237414
Remote Similarity	0.6878	NPC21174
Remote Similarity	0.6869	NPC147983
Remote Similarity	0.6869	NPC133003
Remote Similarity	0.6869	NPC177996
Remote Similarity	0.6866	NPC476460
Remote Similarity	0.6863	NPC167710
Remote Similarity	0.6839	NPC161861
Remote Similarity	0.6837	NPC88110
Remote Similarity	0.6834	NPC94752
Remote Similarity	0.6833	NPC156003
Remote Similarity	0.6821	NPC237188
Remote Similarity	0.6811	NPC470679
Remote Similarity	0.6811	NPC470233
Remote Similarity	0.6811	NPC217021
Remote Similarity	0.6809	NPC300238
Remote Similarity	0.6808	NPC471193
Remote Similarity	0.6808	NPC471194
Remote Similarity	0.68	NPC17059
Remote Similarity	0.6794	NPC473376
Remote Similarity	0.6794	NPC472259
Remote Similarity	0.6793	NPC282531
Remote Similarity	0.6791	NPC471192
Remote Similarity	0.6789	NPC317105
Remote Similarity	0.6788	NPC82331
Remote Similarity	0.6779	NPC57398
Remote Similarity	0.6769	NPC151635
Remote Similarity	0.6768	NPC470205
Remote Similarity	0.6762	NPC238457
Remote Similarity	0.6761	NPC54981
Remote Similarity	0.6758	NPC312942
Remote Similarity	0.6758	NPC253987
Remote Similarity	0.6758	NPC327095
Remote Similarity	0.6757	NPC473878
Remote Similarity	0.6755	NPC472832
Remote Similarity	0.6755	NPC129721
Remote Similarity	0.6755	NPC18308
Remote Similarity	0.6738	NPC120070
Remote Similarity	0.6735	NPC284775
Remote Similarity	0.6732	NPC102592
Remote Similarity	0.6732	NPC79356
Remote Similarity	0.6727	NPC40455
Remote Similarity	0.6725	NPC171393
Remote Similarity	0.6725	NPC295452
Remote Similarity	0.6722	NPC104483
Remote Similarity	0.672	NPC469975
Remote Similarity	0.672	NPC80681
Remote Similarity	0.6719	NPC49217
Remote Similarity	0.6716	NPC198673
Remote Similarity	0.6715	NPC220797
Remote Similarity	0.6715	NPC153123
Remote Similarity	0.6715	NPC201266
Remote Similarity	0.6715	NPC474318
Remote Similarity	0.6715	NPC268744
Remote Similarity	0.6715	NPC475914
Remote Similarity	0.6713	NPC470731
Remote Similarity	0.6713	NPC470732
Remote Similarity	0.6703	NPC20144
Remote Similarity	0.6697	NPC19170
Remote Similarity	0.6685	NPC115611
Remote Similarity	0.6684	NPC474958
Remote Similarity	0.6684	NPC281094
Remote Similarity	0.6684	NPC472833
Remote Similarity	0.6684	NPC280852
Remote Similarity	0.6684	NPC200214
Remote Similarity	0.6683	NPC166209
Remote Similarity	0.6683	NPC269203
Remote Similarity	0.6683	NPC13456
Remote Similarity	0.6683	NPC77241
Remote Similarity	0.6683	NPC294693
Remote Similarity	0.6683	NPC255909
Remote Similarity	0.6682	NPC242923
Remote Similarity	0.6667	NPC314281
Remote Similarity	0.6667	NPC195507
Remote Similarity	0.6667	NPC168911
Remote Similarity	0.6667	NPC272458
Remote Similarity	0.6667	NPC471386
Remote Similarity	0.6667	NPC40530
Remote Similarity	0.6667	NPC2165
Remote Similarity	0.6667	NPC42372
Remote Similarity	0.6667	NPC216550
Remote Similarity	0.6652	NPC476817
Remote Similarity	0.6651	NPC473218
Remote Similarity	0.6651	NPC470702
Remote Similarity	0.665	NPC234987
Remote Similarity	0.6634	NPC304203
Remote Similarity	0.6634	NPC188821
Remote Similarity	0.6634	NPC474180
Remote Similarity	0.6633	NPC293216
Remote Similarity	0.663	NPC110126
Remote Similarity	0.663	NPC73767
Remote Similarity	0.663	NPC314372
Remote Similarity	0.663	NPC204141
Remote Similarity	0.6628	NPC46358
Remote Similarity	0.662	NPC71238
Remote Similarity	0.662	NPC470703
Remote Similarity	0.6614	NPC51054
Remote Similarity	0.6612	NPC190296
Remote Similarity	0.6608	NPC48564
Remote Similarity	0.6608	NPC182570
Remote Similarity	0.6608	NPC265605
Remote Similarity	0.6607	NPC297862
Remote Similarity	0.6603	NPC121327
Remote Similarity	0.6601	NPC103119
Remote Similarity	0.6597	NPC215584
Remote Similarity	0.6597	NPC44773

Drug Structure

NPD3431 OpenBabel08211703112D 23 25 0 0 0 0 0 0 0 0999 V2000 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 3.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000112; DIB008666
DrugBank	DB00425
ChEMBL	CHEMBL911
IUPHAR/BPS	4348
PharmaGKB	PA451976
KEGG Drug
PubChem CID	5732
ChEBI	10125
CAS Number	82626-48-0

Drug Properties

Molecular Weight	307.17
ALogP	0.9018
MLogP	3.11
XLogP	4.528
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	37.61
RO5 Violation	0