NPASS drugs

Drug Information

Drug ID:	NPD599
Drug Name:	Metaproterenol Sulfate
Molecular Formula:	C11H17NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)C
Standard InCHI:	InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
Standard InCHIKey:	KSADBGVWHQJPAL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD599

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	103
0.1-0.2	731
0.2-0.3	3394
0.3-0.4	9617
0.4-0.5	5358
0.5-0.6	9382
0.6-0.7	2147
0.7-0.8	146
0.8-0.85	6
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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	0.9833	NPC322366
High Similarity	0.9	NPC137096
High Similarity	0.8594	NPC323775
High Similarity	0.8594	NPC236347
High Similarity	0.8525	NPC213
High Similarity	0.8525	NPC10286
Intermediate Similarity	0.8047	NPC115627
Intermediate Similarity	0.8047	NPC169207
Intermediate Similarity	0.8047	NPC118522
Intermediate Similarity	0.8033	NPC290566
Intermediate Similarity	0.8033	NPC145638
Intermediate Similarity	0.8	NPC208757
Intermediate Similarity	0.7917	NPC147000
Intermediate Similarity	0.7917	NPC150254
Intermediate Similarity	0.7917	NPC226778
Intermediate Similarity	0.7917	NPC304761
Intermediate Similarity	0.7891	NPC85276
Intermediate Similarity	0.7833	NPC68055
Intermediate Similarity	0.7803	NPC307020
Intermediate Similarity	0.7803	NPC318777
Intermediate Similarity	0.775	NPC327226
Intermediate Similarity	0.7724	NPC305603
Intermediate Similarity	0.7724	NPC61033
Intermediate Similarity	0.7721	NPC262641
Intermediate Similarity	0.7667	NPC37205
Intermediate Similarity	0.7667	NPC160931
Intermediate Similarity	0.7552	NPC326241
Intermediate Similarity	0.7536	NPC326599
Intermediate Similarity	0.7536	NPC329595
Intermediate Similarity	0.7521	NPC166761
Intermediate Similarity	0.7521	NPC214200
Intermediate Similarity	0.7521	NPC228400
Intermediate Similarity	0.75	NPC303611
Intermediate Similarity	0.75	NPC226096
Intermediate Similarity	0.75	NPC290515
Intermediate Similarity	0.75	NPC164514
Intermediate Similarity	0.75	NPC108606
Intermediate Similarity	0.7482	NPC33338
Intermediate Similarity	0.7482	NPC300020
Intermediate Similarity	0.7482	NPC302171
Intermediate Similarity	0.7459	NPC24407
Intermediate Similarity	0.7459	NPC137415
Intermediate Similarity	0.7459	NPC166313
Intermediate Similarity	0.7459	NPC11280
Intermediate Similarity	0.7459	NPC192032
Intermediate Similarity	0.7459	NPC294186
Intermediate Similarity	0.7459	NPC147310
Intermediate Similarity	0.7445	NPC291847
Intermediate Similarity	0.7426	NPC318965
Intermediate Similarity	0.7422	NPC473521
Intermediate Similarity	0.7422	NPC146422
Intermediate Similarity	0.7398	NPC71002
Intermediate Similarity	0.7398	NPC53051
Intermediate Similarity	0.7398	NPC94351
Intermediate Similarity	0.7398	NPC24404
Intermediate Similarity	0.7398	NPC302219
Intermediate Similarity	0.7398	NPC106396
Intermediate Similarity	0.7398	NPC146798
Intermediate Similarity	0.7398	NPC242342
Intermediate Similarity	0.7398	NPC249828
Intermediate Similarity	0.7398	NPC168303
Intermediate Similarity	0.7398	NPC85479
Intermediate Similarity	0.7398	NPC313030
Intermediate Similarity	0.7398	NPC222522
Intermediate Similarity	0.7377	NPC10588
Intermediate Similarity	0.7364	NPC319803
Intermediate Similarity	0.7355	NPC474073
Intermediate Similarity	0.7353	NPC105513
Intermediate Similarity	0.7343	NPC214988
Intermediate Similarity	0.7339	NPC227458
Intermediate Similarity	0.7339	NPC244513
Intermediate Similarity	0.7339	NPC218879
Intermediate Similarity	0.7324	NPC64205
Intermediate Similarity	0.7317	NPC284011
Intermediate Similarity	0.7317	NPC72947
Intermediate Similarity	0.7311	NPC295295
Intermediate Similarity	0.7299	NPC141739
Intermediate Similarity	0.7299	NPC136112
Intermediate Similarity	0.7299	NPC320242
Intermediate Similarity	0.7295	NPC125732
Intermediate Similarity	0.7293	NPC283760
Intermediate Similarity	0.728	NPC37802
Intermediate Similarity	0.728	NPC471350
Intermediate Similarity	0.725	NPC215351
Intermediate Similarity	0.725	NPC20142
Intermediate Similarity	0.7236	NPC289381
Intermediate Similarity	0.7236	NPC155847
Intermediate Similarity	0.7231	NPC261343
Intermediate Similarity	0.7222	NPC12640
Intermediate Similarity	0.7222	NPC201662
Intermediate Similarity	0.7222	NPC99836
Intermediate Similarity	0.7218	NPC48781
Intermediate Similarity	0.7218	NPC9592
Intermediate Similarity	0.7215	NPC195392
Intermediate Similarity	0.7209	NPC21890
Intermediate Similarity	0.7206	NPC298486
Intermediate Similarity	0.72	NPC241891
Intermediate Similarity	0.7192	NPC204546
Intermediate Similarity	0.7177	NPC143659
Intermediate Similarity	0.7177	NPC100340
Intermediate Similarity	0.7172	NPC170170
Intermediate Similarity	0.7172	NPC211468
Intermediate Similarity	0.7172	NPC219233
Intermediate Similarity	0.7165	NPC232523
Intermediate Similarity	0.7165	NPC204901
Intermediate Similarity	0.7165	NPC158253
Intermediate Similarity	0.7152	NPC209377
Intermediate Similarity	0.7143	NPC134829
Intermediate Similarity	0.7143	NPC246056
Intermediate Similarity	0.7132	NPC168657
Intermediate Similarity	0.7123	NPC168861
Intermediate Similarity	0.7123	NPC323123
Intermediate Similarity	0.7113	NPC97870
Intermediate Similarity	0.7113	NPC149379
Intermediate Similarity	0.7113	NPC307123
Intermediate Similarity	0.7113	NPC247018
Intermediate Similarity	0.7111	NPC223451
Intermediate Similarity	0.7109	NPC174981
Intermediate Similarity	0.7107	NPC56887
Intermediate Similarity	0.7107	NPC193853
Intermediate Similarity	0.7107	NPC223077
Intermediate Similarity	0.7103	NPC231163
Intermediate Similarity	0.7103	NPC318591
Intermediate Similarity	0.7097	NPC29647
Intermediate Similarity	0.7097	NPC130103
Intermediate Similarity	0.7087	NPC109691
Intermediate Similarity	0.7087	NPC118286
Intermediate Similarity	0.7087	NPC470700
Intermediate Similarity	0.7087	NPC39664
Intermediate Similarity	0.7087	NPC302681
Intermediate Similarity	0.7087	NPC39097
Intermediate Similarity	0.7073	NPC291789
Intermediate Similarity	0.7071	NPC477839
Intermediate Similarity	0.7068	NPC106551
Intermediate Similarity	0.7068	NPC188867
Intermediate Similarity	0.7068	NPC123559
Intermediate Similarity	0.7068	NPC281686
Intermediate Similarity	0.7063	NPC30506
Intermediate Similarity	0.7063	NPC267237
Intermediate Similarity	0.7063	NPC102216
Intermediate Similarity	0.7054	NPC473524
Intermediate Similarity	0.7054	NPC24777
Intermediate Similarity	0.7054	NPC19808
Intermediate Similarity	0.7054	NPC299568
Intermediate Similarity	0.7054	NPC186385
Intermediate Similarity	0.7054	NPC33728
Intermediate Similarity	0.7049	NPC313650
Intermediate Similarity	0.7047	NPC294249
Intermediate Similarity	0.7045	NPC142599
Intermediate Similarity	0.7045	NPC118202
Intermediate Similarity	0.7031	NPC54844
Intermediate Similarity	0.7031	NPC66834
Intermediate Similarity	0.7029	NPC13020
Intermediate Similarity	0.7029	NPC140359
Intermediate Similarity	0.7016	NPC80027
Intermediate Similarity	0.7007	NPC474862
Intermediate Similarity	0.7	NPC312304
Intermediate Similarity	0.7	NPC475018
Remote Similarity	0.6993	NPC88667
Remote Similarity	0.6992	NPC317254
Remote Similarity	0.6984	NPC178902
Remote Similarity	0.6984	NPC235762
Remote Similarity	0.6984	NPC471228
Remote Similarity	0.696	NPC248573
Remote Similarity	0.696	NPC174911
Remote Similarity	0.696	NPC29601
Remote Similarity	0.696	NPC294741
Remote Similarity	0.696	NPC275053
Remote Similarity	0.696	NPC161571
Remote Similarity	0.6953	NPC164576
Remote Similarity	0.6953	NPC231705
Remote Similarity	0.695	NPC161593
Remote Similarity	0.695	NPC16031
Remote Similarity	0.695	NPC145888
Remote Similarity	0.6947	NPC165770
Remote Similarity	0.6947	NPC4493
Remote Similarity	0.6947	NPC476632
Remote Similarity	0.6947	NPC225679
Remote Similarity	0.6947	NPC224527
Remote Similarity	0.6943	NPC79328
Remote Similarity	0.6935	NPC88420
Remote Similarity	0.6929	NPC475225
Remote Similarity	0.6928	NPC60538
Remote Similarity	0.6928	NPC207824
Remote Similarity	0.6923	NPC292758
Remote Similarity	0.6923	NPC258056
Remote Similarity	0.6923	NPC316052
Remote Similarity	0.6923	NPC65855
Remote Similarity	0.6917	NPC22610
Remote Similarity	0.6917	NPC276737
Remote Similarity	0.6912	NPC239697
Remote Similarity	0.6906	NPC165375
Remote Similarity	0.6906	NPC220598
Remote Similarity	0.6901	NPC271808
Remote Similarity	0.6899	NPC142297
Remote Similarity	0.6894	NPC43525
Remote Similarity	0.6894	NPC166995
Remote Similarity	0.6894	NPC53146
Remote Similarity	0.6894	NPC188120
Remote Similarity	0.6894	NPC286790

Drug Structure

NPD599 OpenBabel08201723202D 26 25 0 0 1 0 0 0 0 0999 V2000 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 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 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 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 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 4.8301 -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 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 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 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 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 1.3660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 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	211.12
ALogP	-1.7879
MLogP	2.23
XLogP	0.384
HDA	2
HBD	4
Rotatable Bonds	9
TPSA	72.72
RO5 Violation	0