NPASS drugs

Drug Information

Drug ID:	NPD858
Drug Name:	Terbutaline Sulfate
Molecular Formula:	C12H19NO3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC(c1cc(O)cc(c1)O)CNC(C)(C)C
Standard InCHI:	InChI=1S/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
Standard InCHIKey:	MUPQZWGSBCWCAV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD858

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	740
0.2-0.3	3405
0.3-0.4	9678
0.4-0.5	5370
0.5-0.6	9343
0.6-0.7	2109
0.7-0.8	131
0.8-0.85	5
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	1.0	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	0.7891	NPC85276
Intermediate Similarity	0.7868	NPC208757
Intermediate Similarity	0.7833	NPC68055
Intermediate Similarity	0.7803	NPC318777
Intermediate Similarity	0.7769	NPC147000
Intermediate Similarity	0.7769	NPC304761
Intermediate Similarity	0.7769	NPC226778
Intermediate Similarity	0.7769	NPC150254
Intermediate Similarity	0.775	NPC327226
Intermediate Similarity	0.7724	NPC305603
Intermediate Similarity	0.7724	NPC61033
Intermediate Similarity	0.7721	NPC262641
Intermediate Similarity	0.7669	NPC307020
Intermediate Similarity	0.755	NPC160931
Intermediate Similarity	0.755	NPC37205
Intermediate Similarity	0.7536	NPC326599
Intermediate Similarity	0.7536	NPC329595
Intermediate Similarity	0.7521	NPC166761
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	0.7431	NPC326241
Intermediate Similarity	0.7426	NPC318965
Intermediate Similarity	0.7422	NPC473521
Intermediate Similarity	0.7422	NPC146422
Intermediate Similarity	0.7398	NPC313030
Intermediate Similarity	0.7398	NPC71002
Intermediate Similarity	0.7398	NPC94351
Intermediate Similarity	0.7398	NPC24404
Intermediate Similarity	0.7398	NPC302219
Intermediate Similarity	0.7398	NPC106396
Intermediate Similarity	0.7398	NPC53051
Intermediate Similarity	0.7398	NPC146798
Intermediate Similarity	0.7398	NPC222522
Intermediate Similarity	0.7398	NPC249828
Intermediate Similarity	0.7398	NPC168303
Intermediate Similarity	0.7398	NPC85479
Intermediate Similarity	0.7398	NPC242342
Intermediate Similarity	0.7377	NPC10588
Intermediate Similarity	0.7377	NPC214200
Intermediate Similarity	0.7377	NPC228400
Intermediate Similarity	0.7364	NPC319803
Intermediate Similarity	0.7357	NPC302171
Intermediate Similarity	0.7357	NPC33338
Intermediate Similarity	0.7357	NPC300020
Intermediate Similarity	0.7355	NPC164514
Intermediate Similarity	0.7355	NPC303611
Intermediate Similarity	0.7355	NPC108606
Intermediate Similarity	0.7355	NPC290515
Intermediate Similarity	0.7355	NPC474073
Intermediate Similarity	0.7355	NPC226096
Intermediate Similarity	0.7353	NPC105513
Intermediate Similarity	0.7339	NPC244513
Intermediate Similarity	0.7339	NPC227458
Intermediate Similarity	0.7339	NPC218879
Intermediate Similarity	0.7319	NPC291847
Intermediate Similarity	0.7317	NPC284011
Intermediate Similarity	0.7317	NPC72947
Intermediate Similarity	0.7311	NPC295295
Intermediate Similarity	0.7295	NPC125732
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	NPC214988
Intermediate Similarity	0.7222	NPC201662
Intermediate Similarity	0.7222	NPC99836
Intermediate Similarity	0.7218	NPC48781
Intermediate Similarity	0.7218	NPC9592
Intermediate Similarity	0.7206	NPC298486
Intermediate Similarity	0.7203	NPC64205
Intermediate Similarity	0.72	NPC241891
Intermediate Similarity	0.7177	NPC143659
Intermediate Similarity	0.7177	NPC100340
Intermediate Similarity	0.7174	NPC320242
Intermediate Similarity	0.7174	NPC141739
Intermediate Similarity	0.7174	NPC136112
Intermediate Similarity	0.7165	NPC232523
Intermediate Similarity	0.7165	NPC204901
Intermediate Similarity	0.7165	NPC158253
Intermediate Similarity	0.7164	NPC283760
Intermediate Similarity	0.7143	NPC134829
Intermediate Similarity	0.7143	NPC246056
Intermediate Similarity	0.7132	NPC168657
Intermediate Similarity	0.7111	NPC223451
Intermediate Similarity	0.7109	NPC174981
Intermediate Similarity	0.7107	NPC195392
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	0.7077	NPC21890
Intermediate Similarity	0.7075	NPC204546
Intermediate Similarity	0.7073	NPC291789
Intermediate Similarity	0.7068	NPC123559
Intermediate Similarity	0.7063	NPC30506
Intermediate Similarity	0.7063	NPC102216
Intermediate Similarity	0.7055	NPC219233
Intermediate Similarity	0.7055	NPC170170
Intermediate Similarity	0.7055	NPC211468
Intermediate Similarity	0.7054	NPC473524
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	0.7045	NPC142599
Intermediate Similarity	0.7044	NPC209377
Intermediate Similarity	0.7031	NPC66834
Intermediate Similarity	0.7031	NPC54844
Intermediate Similarity	0.7029	NPC13020
Intermediate Similarity	0.7029	NPC140359
Intermediate Similarity	0.7016	NPC80027
Intermediate Similarity	0.7007	NPC323123
Intermediate Similarity	0.7007	NPC168861
Intermediate Similarity	0.7	NPC56887
Intermediate Similarity	0.7	NPC223077
Intermediate Similarity	0.7	NPC312304
Intermediate Similarity	0.7	NPC193853
Intermediate Similarity	0.7	NPC475018
Remote Similarity	0.6993	NPC149379
Remote Similarity	0.6993	NPC307123
Remote Similarity	0.6993	NPC97870
Remote Similarity	0.6993	NPC247018
Remote Similarity	0.6987	NPC29647
Remote Similarity	0.6986	NPC318591
Remote Similarity	0.6986	NPC231163
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	NPC477839
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	0.6944	NPC267237
Remote Similarity	0.694	NPC281686
Remote Similarity	0.694	NPC106551
Remote Similarity	0.694	NPC188867
Remote Similarity	0.6935	NPC88420
Remote Similarity	0.6933	NPC294249
Remote Similarity	0.6929	NPC475225
Remote Similarity	0.6923	NPC24777
Remote Similarity	0.6923	NPC258056
Remote Similarity	0.6923	NPC316052
Remote Similarity	0.6917	NPC22610
Remote Similarity	0.6917	NPC276737
Remote Similarity	0.6917	NPC118202
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	0.6889	NPC320864
Remote Similarity	0.6885	NPC325292
Remote Similarity	0.6885	NPC138117
Remote Similarity	0.6884	NPC474862
Remote Similarity	0.6875	NPC88667
Remote Similarity	0.6875	NPC292452
Remote Similarity	0.687	NPC224870
Remote Similarity	0.687	NPC242178
Remote Similarity	0.687	NPC474149
Remote Similarity	0.6866	NPC53906
Remote Similarity	0.6866	NPC808
Remote Similarity	0.6866	NPC317254
Remote Similarity	0.6857	NPC174729
Remote Similarity	0.6857	NPC62101
Remote Similarity	0.6857	NPC139774

Drug Structure

NPD858 OpenBabel08201723412D 27 26 0 0 1 0 0 0 0 0999 V2000 2.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.1340 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 12 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 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 25 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 20 21 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	225.14
ALogP	-0.8065
MLogP	2.34
XLogP	0.801
HDA	2
HBD	4
Rotatable Bonds	10
TPSA	72.72
RO5 Violation	0