NPASS drugs

Drug Information

Drug ID:	NPD3556
Drug Name:	Formoterol Fumarate Dihydrate
Molecular Formula:	C19H24N2O4.C4H4O4.2H2O
Canonical SMILES:	OC(=O)/C=C/C(=O)O.OC=Nc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O.O.O
Standard InCHI:	InChI=1S/C19H24N2O4.C4H4O4.2H2O/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;2-1+;;
Standard InCHIKey:	PAANKGSMSCGEOJ-WFNHHOHWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3556

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	161
0.1-0.2	1090
0.2-0.3	6171
0.3-0.4	6489
0.4-0.5	5811
0.5-0.6	9487
0.6-0.7	1622
0.7-0.8	57
0.8-0.85	2
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	0.8411	NPC314113
Intermediate Similarity	0.8	NPC313466
Intermediate Similarity	0.7568	NPC214368
Intermediate Similarity	0.75	NPC231862
Intermediate Similarity	0.75	NPC41801
Intermediate Similarity	0.7483	NPC95733
Intermediate Similarity	0.7483	NPC62101
Intermediate Similarity	0.7472	NPC313886
Intermediate Similarity	0.7471	NPC204179
Intermediate Similarity	0.7446	NPC314948
Intermediate Similarity	0.7434	NPC29477
Intermediate Similarity	0.7425	NPC10730
Intermediate Similarity	0.7425	NPC10875
Intermediate Similarity	0.7375	NPC212850
Intermediate Similarity	0.7375	NPC83289
Intermediate Similarity	0.7375	NPC189724
Intermediate Similarity	0.7353	NPC57105
Intermediate Similarity	0.7351	NPC478049
Intermediate Similarity	0.7337	NPC37205
Intermediate Similarity	0.7337	NPC160931
Intermediate Similarity	0.7317	NPC245974
Intermediate Similarity	0.7303	NPC211218
Intermediate Similarity	0.7297	NPC323948
Intermediate Similarity	0.7294	NPC306366
Intermediate Similarity	0.7279	NPC213
Intermediate Similarity	0.7279	NPC10286
Intermediate Similarity	0.7261	NPC307123
Intermediate Similarity	0.7261	NPC97870
Intermediate Similarity	0.7261	NPC247018
Intermediate Similarity	0.7233	NPC237227
Intermediate Similarity	0.7225	NPC314861
Intermediate Similarity	0.7208	NPC320242
Intermediate Similarity	0.7195	NPC247298
Intermediate Similarity	0.719	NPC307020
Intermediate Similarity	0.7186	NPC60538
Intermediate Similarity	0.7186	NPC207824
Intermediate Similarity	0.7159	NPC225381
Intermediate Similarity	0.7143	NPC14600
Intermediate Similarity	0.7143	NPC204848
Intermediate Similarity	0.7143	NPC312770
Intermediate Similarity	0.7143	NPC160607
Intermediate Similarity	0.7143	NPC41473
Intermediate Similarity	0.7117	NPC204546
Intermediate Similarity	0.7101	NPC277669
Intermediate Similarity	0.7101	NPC76213
Intermediate Similarity	0.7093	NPC235628
Intermediate Similarity	0.7086	NPC43275
Intermediate Similarity	0.7055	NPC168861
Intermediate Similarity	0.7045	NPC195392
Intermediate Similarity	0.7044	NPC471953
Intermediate Similarity	0.7033	NPC469829
Intermediate Similarity	0.7018	NPC2295
Intermediate Similarity	0.7018	NPC477564
Intermediate Similarity	0.7013	NPC471314
Intermediate Similarity	0.7013	NPC471315
Intermediate Similarity	0.7011	NPC139506
Intermediate Similarity	0.7011	NPC292143
Intermediate Similarity	0.7005	NPC78284
Intermediate Similarity	0.7	NPC316161
Remote Similarity	0.6995	NPC473422
Remote Similarity	0.6994	NPC299583
Remote Similarity	0.6987	NPC141739
Remote Similarity	0.6987	NPC136112
Remote Similarity	0.6983	NPC168153
Remote Similarity	0.6968	NPC328267
Remote Similarity	0.6962	NPC471321
Remote Similarity	0.6962	NPC471306
Remote Similarity	0.6946	NPC9373
Remote Similarity	0.6943	NPC218323
Remote Similarity	0.6937	NPC274732
Remote Similarity	0.6937	NPC208757
Remote Similarity	0.6933	NPC318591
Remote Similarity	0.6933	NPC214988
Remote Similarity	0.6933	NPC231163
Remote Similarity	0.6928	NPC263835
Remote Similarity	0.6919	NPC233926
Remote Similarity	0.691	NPC310894
Remote Similarity	0.691	NPC83241
Remote Similarity	0.6893	NPC169743
Remote Similarity	0.6893	NPC209377
Remote Similarity	0.6891	NPC311357
Remote Similarity	0.6886	NPC294249
Remote Similarity	0.6883	NPC83279
Remote Similarity	0.6875	NPC326599
Remote Similarity	0.6875	NPC329595
Remote Similarity	0.6871	NPC290566
Remote Similarity	0.6871	NPC145638
Remote Similarity	0.6863	NPC283760
Remote Similarity	0.6859	NPC217277
Remote Similarity	0.6857	NPC191863
Remote Similarity	0.6857	NPC133470
Remote Similarity	0.6857	NPC289776
Remote Similarity	0.6854	NPC223077
Remote Similarity	0.6854	NPC193853
Remote Similarity	0.6854	NPC56887
Remote Similarity	0.6851	NPC477020
Remote Similarity	0.6851	NPC192135
Remote Similarity	0.6851	NPC66341
Remote Similarity	0.6845	NPC185838
Remote Similarity	0.6845	NPC474059
Remote Similarity	0.6842	NPC47672
Remote Similarity	0.6833	NPC95412
Remote Similarity	0.6833	NPC109925
Remote Similarity	0.6833	NPC26240
Remote Similarity	0.6833	NPC69712
Remote Similarity	0.6833	NPC477562
Remote Similarity	0.6829	NPC193528
Remote Similarity	0.6826	NPC63628
Remote Similarity	0.6826	NPC178466
Remote Similarity	0.6824	NPC246587
Remote Similarity	0.6824	NPC135538
Remote Similarity	0.6824	NPC147390
Remote Similarity	0.6824	NPC476571
Remote Similarity	0.6824	NPC24233
Remote Similarity	0.6824	NPC428
Remote Similarity	0.6821	NPC315257
Remote Similarity	0.6821	NPC222982
Remote Similarity	0.6821	NPC303370
Remote Similarity	0.6818	NPC160120
Remote Similarity	0.6818	NPC17388
Remote Similarity	0.6818	NPC53596
Remote Similarity	0.6818	NPC321133
Remote Similarity	0.6818	NPC289330
Remote Similarity	0.6818	NPC471308
Remote Similarity	0.6816	NPC150879
Remote Similarity	0.6811	NPC476575
Remote Similarity	0.6803	NPC97811
Remote Similarity	0.68	NPC79328
Remote Similarity	0.68	NPC26524
Remote Similarity	0.6798	NPC134858
Remote Similarity	0.6798	NPC121275
Remote Similarity	0.6798	NPC284183
Remote Similarity	0.6798	NPC4138
Remote Similarity	0.6793	NPC469831
Remote Similarity	0.6792	NPC251571
Remote Similarity	0.6791	NPC320088
Remote Similarity	0.6791	NPC217294
Remote Similarity	0.679	NPC267237
Remote Similarity	0.678	NPC70172
Remote Similarity	0.6778	NPC73280
Remote Similarity	0.6776	NPC258992
Remote Similarity	0.677	NPC114102
Remote Similarity	0.6768	NPC477160
Remote Similarity	0.6765	NPC321505
Remote Similarity	0.6765	NPC115144
Remote Similarity	0.6765	NPC191376
Remote Similarity	0.6765	NPC476151
Remote Similarity	0.6765	NPC179825
Remote Similarity	0.6765	NPC277857
Remote Similarity	0.6761	NPC92191
Remote Similarity	0.6761	NPC59028
Remote Similarity	0.676	NPC35627
Remote Similarity	0.676	NPC476573
Remote Similarity	0.676	NPC81247
Remote Similarity	0.6758	NPC315631
Remote Similarity	0.6755	NPC283207
Remote Similarity	0.6754	NPC108847
Remote Similarity	0.6753	NPC256369
Remote Similarity	0.6749	NPC469594
Remote Similarity	0.6748	NPC470441
Remote Similarity	0.6744	NPC13397
Remote Similarity	0.6742	NPC233650
Remote Similarity	0.6742	NPC124433
Remote Similarity	0.6742	NPC293871
Remote Similarity	0.6739	NPC472163
Remote Similarity	0.6737	NPC117717
Remote Similarity	0.6732	NPC311737
Remote Similarity	0.6732	NPC137096
Remote Similarity	0.6732	NPC38458
Remote Similarity	0.673	NPC322366
Remote Similarity	0.673	NPC236347
Remote Similarity	0.673	NPC323775
Remote Similarity	0.6728	NPC93882
Remote Similarity	0.6728	NPC214869
Remote Similarity	0.6728	NPC130595
Remote Similarity	0.6727	NPC253429
Remote Similarity	0.6724	NPC156311
Remote Similarity	0.6723	NPC158900
Remote Similarity	0.6722	NPC210140
Remote Similarity	0.6721	NPC474815
Remote Similarity	0.6721	NPC329969
Remote Similarity	0.6708	NPC195749
Remote Similarity	0.6708	NPC52029
Remote Similarity	0.6708	NPC35961
Remote Similarity	0.6707	NPC64205
Remote Similarity	0.6706	NPC132771
Remote Similarity	0.6703	NPC108434
Remote Similarity	0.6703	NPC215747
Remote Similarity	0.6703	NPC475215
Remote Similarity	0.6703	NPC474507
Remote Similarity	0.6703	NPC473432
Remote Similarity	0.6703	NPC192939
Remote Similarity	0.6689	NPC146530
Remote Similarity	0.6689	NPC264782
Remote Similarity	0.6687	NPC172403
Remote Similarity	0.6687	NPC6854
Remote Similarity	0.6687	NPC313737
Remote Similarity	0.6687	NPC285078
Remote Similarity	0.6687	NPC101372
Remote Similarity	0.6687	NPC314252

Drug Structure

NPD3556 OpenBabel08211703112D 45 43 0 0 1 0 0 0 0 0999 V2000 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 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 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 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 2.2321 -2.0000 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 3.9641 -4.0000 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 5.6962 -5.0000 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 3.9641 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 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 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -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 0 0 0 0 0 0 0 0 0 0 12.7583 -2.5000 0.0000 C 0 0 0 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 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 11.0263 -2.5000 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 1.3660 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 14 2 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 2 3 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 15 19 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 35 45 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	344.17
ALogP	-1.5188
MLogP	2.89
XLogP	2.71
HDA	4
HBD	4
Rotatable Bonds	13
TPSA	94.31
RO5 Violation	0