NPASS drugs

Drug Information

Drug ID:	NPD1819
Drug Name:	Metoprolol Tartrate
Molecular Formula:	C15H25NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.COCCc1ccc(cc1)OCC(CNC(C)C)O
Standard InCHI:	InChI=1S/C15H25NO3.C4H6O6/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InCHIKey:	WPTKISQJQVFSQI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1819

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	98
0.1-0.2	743
0.2-0.3	3709
0.3-0.4	9532
0.4-0.5	4016
0.5-0.6	9044
0.6-0.7	3479
0.7-0.8	257
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	6

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	1.0	NPC320242
High Similarity	0.9667	NPC136112
High Similarity	0.9667	NPC141739
High Similarity	0.9516	NPC307123
High Similarity	0.9516	NPC247018
High Similarity	0.9516	NPC97870
High Similarity	0.8855	NPC318591
High Similarity	0.8855	NPC231163
High Similarity	0.8657	NPC204546
Intermediate Similarity	0.843	NPC26524
Intermediate Similarity	0.8281	NPC328267
Intermediate Similarity	0.8017	NPC97811
Intermediate Similarity	0.7983	NPC108875
Intermediate Similarity	0.7983	NPC38079
Intermediate Similarity	0.7923	NPC298486
Intermediate Similarity	0.7917	NPC470393
Intermediate Similarity	0.7886	NPC46844
Intermediate Similarity	0.7857	NPC213
Intermediate Similarity	0.7857	NPC10286
Intermediate Similarity	0.7815	NPC51633
Intermediate Similarity	0.7787	NPC194034
Intermediate Similarity	0.7769	NPC42383
Intermediate Similarity	0.776	NPC115379
Intermediate Similarity	0.775	NPC192596
Intermediate Similarity	0.7721	NPC329595
Intermediate Similarity	0.7721	NPC326599
Intermediate Similarity	0.7718	NPC37205
Intermediate Similarity	0.7718	NPC160931
Intermediate Similarity	0.7664	NPC274732
Intermediate Similarity	0.7647	NPC100870
Intermediate Similarity	0.7642	NPC251306
Intermediate Similarity	0.7597	NPC120075
Intermediate Similarity	0.7594	NPC140359
Intermediate Similarity	0.7594	NPC255253
Intermediate Similarity	0.7594	NPC13020
Intermediate Similarity	0.7581	NPC146530
Intermediate Similarity	0.7559	NPC301735
Intermediate Similarity	0.7557	NPC321133
Intermediate Similarity	0.7557	NPC263835
Intermediate Similarity	0.754	NPC21890
Intermediate Similarity	0.754	NPC55300
Intermediate Similarity	0.754	NPC166837
Intermediate Similarity	0.7536	NPC208757
Intermediate Similarity	0.7535	NPC189724
Intermediate Similarity	0.7535	NPC212850
Intermediate Similarity	0.7535	NPC83289
Intermediate Similarity	0.752	NPC24777
Intermediate Similarity	0.7517	NPC203424
Intermediate Similarity	0.7517	NPC206372
Intermediate Similarity	0.75	NPC186469
Intermediate Similarity	0.7481	NPC256369
Intermediate Similarity	0.748	NPC165646
Intermediate Similarity	0.748	NPC473855
Intermediate Similarity	0.748	NPC8302
Intermediate Similarity	0.7467	NPC233926
Intermediate Similarity	0.7462	NPC137096
Intermediate Similarity	0.746	NPC137685
Intermediate Similarity	0.7451	NPC158900
Intermediate Similarity	0.7444	NPC211992
Intermediate Similarity	0.7426	NPC236347
Intermediate Similarity	0.7426	NPC323775
Intermediate Similarity	0.7417	NPC313918
Intermediate Similarity	0.741	NPC470392
Intermediate Similarity	0.7407	NPC62101
Intermediate Similarity	0.7407	NPC95733
Intermediate Similarity	0.7405	NPC101503
Intermediate Similarity	0.7398	NPC304761
Intermediate Similarity	0.7398	NPC150254
Intermediate Similarity	0.7398	NPC147000
Intermediate Similarity	0.7398	NPC226778
Intermediate Similarity	0.7394	NPC253429
Intermediate Similarity	0.7391	NPC262641
Intermediate Similarity	0.7388	NPC71090
Intermediate Similarity	0.7383	NPC47672
Intermediate Similarity	0.7381	NPC474272
Intermediate Similarity	0.7381	NPC290566
Intermediate Similarity	0.7381	NPC145638
Intermediate Similarity	0.7372	NPC198798
Intermediate Similarity	0.7368	NPC318357
Intermediate Similarity	0.7364	NPC235250
Intermediate Similarity	0.736	NPC258171
Intermediate Similarity	0.7355	NPC471576
Intermediate Similarity	0.7353	NPC29477
Intermediate Similarity	0.7348	NPC163036
Intermediate Similarity	0.7347	NPC245974
Intermediate Similarity	0.7333	NPC217277
Intermediate Similarity	0.7333	NPC211218
Intermediate Similarity	0.7329	NPC247298
Intermediate Similarity	0.7329	NPC294249
Intermediate Similarity	0.7328	NPC164386
Intermediate Similarity	0.7323	NPC95977
Intermediate Similarity	0.7317	NPC305205
Intermediate Similarity	0.7313	NPC290451
Intermediate Similarity	0.7313	NPC127389
Intermediate Similarity	0.7293	NPC469708
Intermediate Similarity	0.7293	NPC60589
Intermediate Similarity	0.729	NPC469479
Intermediate Similarity	0.7288	NPC321956
Intermediate Similarity	0.7286	NPC471953
Intermediate Similarity	0.7279	NPC48990
Intermediate Similarity	0.7279	NPC94276
Intermediate Similarity	0.7279	NPC293701
Intermediate Similarity	0.7279	NPC109822
Intermediate Similarity	0.7279	NPC114901
Intermediate Similarity	0.7273	NPC474673
Intermediate Similarity	0.7246	NPC291847
Intermediate Similarity	0.7239	NPC269242
Intermediate Similarity	0.7239	NPC83279
Intermediate Similarity	0.7239	NPC469412
Intermediate Similarity	0.7239	NPC198734
Intermediate Similarity	0.7237	NPC477564
Intermediate Similarity	0.7237	NPC2295
Intermediate Similarity	0.7236	NPC327226
Intermediate Similarity	0.7234	NPC160692
Intermediate Similarity	0.7226	NPC194519
Intermediate Similarity	0.7222	NPC227894
Intermediate Similarity	0.7219	NPC277669
Intermediate Similarity	0.7219	NPC76213
Intermediate Similarity	0.7218	NPC135961
Intermediate Similarity	0.7218	NPC311595
Intermediate Similarity	0.7218	NPC43275
Intermediate Similarity	0.7218	NPC24474
Intermediate Similarity	0.7206	NPC307020
Intermediate Similarity	0.7203	NPC318429
Intermediate Similarity	0.7203	NPC71853
Intermediate Similarity	0.72	NPC207824
Intermediate Similarity	0.72	NPC60538
Intermediate Similarity	0.7197	NPC323948
Intermediate Similarity	0.7188	NPC25067
Intermediate Similarity	0.7188	NPC88868
Intermediate Similarity	0.7188	NPC231251
Intermediate Similarity	0.7185	NPC470804
Intermediate Similarity	0.7176	NPC303370
Intermediate Similarity	0.7174	NPC191037
Intermediate Similarity	0.7174	NPC58607
Intermediate Similarity	0.7174	NPC322366
Intermediate Similarity	0.7174	NPC178284
Intermediate Similarity	0.7165	NPC309982
Intermediate Similarity	0.7163	NPC118419
Intermediate Similarity	0.7153	NPC41473
Intermediate Similarity	0.7153	NPC14600
Intermediate Similarity	0.7153	NPC204848
Intermediate Similarity	0.7153	NPC160607
Intermediate Similarity	0.7153	NPC193528
Intermediate Similarity	0.7153	NPC312770
Intermediate Similarity	0.7153	NPC105513
Intermediate Similarity	0.7152	NPC469711
Intermediate Similarity	0.7143	NPC85276
Intermediate Similarity	0.7143	NPC474214
Intermediate Similarity	0.7143	NPC113457
Intermediate Similarity	0.7143	NPC176971
Intermediate Similarity	0.7143	NPC255675
Intermediate Similarity	0.7143	NPC329980
Intermediate Similarity	0.7134	NPC293871
Intermediate Similarity	0.7134	NPC124433
Intermediate Similarity	0.7132	NPC78918
Intermediate Similarity	0.7132	NPC156840
Intermediate Similarity	0.7132	NPC476142
Intermediate Similarity	0.7132	NPC173746
Intermediate Similarity	0.7132	NPC8547
Intermediate Similarity	0.7132	NPC139617
Intermediate Similarity	0.7132	NPC257124
Intermediate Similarity	0.7131	NPC95755
Intermediate Similarity	0.7124	NPC156311
Intermediate Similarity	0.7123	NPC195814
Intermediate Similarity	0.7123	NPC323204
Intermediate Similarity	0.7123	NPC66518
Intermediate Similarity	0.7122	NPC118787
Intermediate Similarity	0.7122	NPC153990
Intermediate Similarity	0.7122	NPC41706
Intermediate Similarity	0.7122	NPC292056
Intermediate Similarity	0.7122	NPC111247
Intermediate Similarity	0.7122	NPC474119
Intermediate Similarity	0.7122	NPC183181
Intermediate Similarity	0.7122	NPC147821
Intermediate Similarity	0.7122	NPC319625
Intermediate Similarity	0.7122	NPC163332
Intermediate Similarity	0.7121	NPC290470
Intermediate Similarity	0.7121	NPC221049
Intermediate Similarity	0.7121	NPC154256
Intermediate Similarity	0.7121	NPC258992
Intermediate Similarity	0.712	NPC283546
Intermediate Similarity	0.712	NPC292792
Intermediate Similarity	0.7119	NPC99886
Intermediate Similarity	0.7119	NPC8002
Intermediate Similarity	0.7119	NPC177844
Intermediate Similarity	0.7119	NPC259134
Intermediate Similarity	0.7111	NPC473875
Intermediate Similarity	0.7111	NPC207613
Intermediate Similarity	0.7103	NPC36434
Intermediate Similarity	0.7101	NPC124776
Intermediate Similarity	0.7099	NPC161696
Intermediate Similarity	0.7097	NPC307425
Intermediate Similarity	0.709	NPC181969
Intermediate Similarity	0.709	NPC474320
Intermediate Similarity	0.709	NPC320987
Intermediate Similarity	0.7089	NPC469505
Intermediate Similarity	0.7087	NPC157473
Intermediate Similarity	0.7087	NPC151530
Intermediate Similarity	0.7071	NPC283079

Drug Structure

NPD1819 OpenBabel08211701082D 35 34 0 0 1 0 0 0 0 0999 V2000 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 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 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.4904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	267.18
ALogP	-0.7944
MLogP	2.67
XLogP	2.034
HDA	3
HBD	2
Rotatable Bonds	13
TPSA	50.72
RO5 Violation	0