NPASS drugs

Drug Information

Drug ID:	NPD817
Drug Name:	Rimiterol Hydrobromide
Molecular Formula:	C12H17NO3.BrH
Canonical SMILES:	O[C@H](c1ccc(c(c1)O)O)[C@@H]1CCCCN1.Br
Standard InCHI:	InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H/t9-,12+;/m0./s1
Standard InCHIKey:	QPYZEEKXUYXZBK-PKKHVXKMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD817

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	136
0.1-0.2	835
0.2-0.3	3709
0.3-0.4	9107
0.4-0.5	5355
0.5-0.6	8542
0.6-0.7	2899
0.7-0.8	282
0.8-0.85	19
0.85-0.9	4
0.9-0.95	2
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
High Similarity	0.9219	NPC236347
High Similarity	0.9219	NPC323775
High Similarity	0.8819	NPC118522
High Similarity	0.8819	NPC169207
High Similarity	0.8819	NPC115627
High Similarity	0.8516	NPC85276
Intermediate Similarity	0.8489	NPC211468
Intermediate Similarity	0.8489	NPC170170
Intermediate Similarity	0.8489	NPC219233
Intermediate Similarity	0.8456	NPC300020
Intermediate Similarity	0.8456	NPC302171
Intermediate Similarity	0.8456	NPC33338
Intermediate Similarity	0.8438	NPC137096
Intermediate Similarity	0.8429	NPC323123
Intermediate Similarity	0.8358	NPC322366
Intermediate Similarity	0.8322	NPC37205
Intermediate Similarity	0.8322	NPC160931
Intermediate Similarity	0.8321	NPC208757
Intermediate Similarity	0.8284	NPC318965
Intermediate Similarity	0.8281	NPC10286
Intermediate Similarity	0.8281	NPC213
Intermediate Similarity	0.8189	NPC146422
Intermediate Similarity	0.8134	NPC307020
Intermediate Similarity	0.8116	NPC329595
Intermediate Similarity	0.8116	NPC326599
Intermediate Similarity	0.7953	NPC290566
Intermediate Similarity	0.7953	NPC145638
Intermediate Similarity	0.7945	NPC294249
Intermediate Similarity	0.7933	NPC76213
Intermediate Similarity	0.7933	NPC277669
Intermediate Similarity	0.78	NPC207824
Intermediate Similarity	0.78	NPC60538
Intermediate Similarity	0.777	NPC145888
Intermediate Similarity	0.777	NPC161593
Intermediate Similarity	0.777	NPC16031
Intermediate Similarity	0.7737	NPC318777
Intermediate Similarity	0.7714	NPC271808
Intermediate Similarity	0.7712	NPC477564
Intermediate Similarity	0.7712	NPC2295
Intermediate Similarity	0.7676	NPC88667
Intermediate Similarity	0.7654	NPC329969
Intermediate Similarity	0.7652	NPC142599
Intermediate Similarity	0.7647	NPC284078
Intermediate Similarity	0.7609	NPC13020
Intermediate Similarity	0.7609	NPC140359
Intermediate Similarity	0.7559	NPC12278
Intermediate Similarity	0.7552	NPC149379
Intermediate Similarity	0.755	NPC191376
Intermediate Similarity	0.755	NPC321505
Intermediate Similarity	0.755	NPC179825
Intermediate Similarity	0.7538	NPC62258
Intermediate Similarity	0.7538	NPC55617
Intermediate Similarity	0.7536	NPC298486
Intermediate Similarity	0.7534	NPC253429
Intermediate Similarity	0.7519	NPC120280
Intermediate Similarity	0.7516	NPC59028
Intermediate Similarity	0.7516	NPC92191
Intermediate Similarity	0.75	NPC24233
Intermediate Similarity	0.75	NPC147390
Intermediate Similarity	0.75	NPC135538
Intermediate Similarity	0.75	NPC428
Intermediate Similarity	0.75	NPC147091
Intermediate Similarity	0.75	NPC268572
Intermediate Similarity	0.75	NPC476571
Intermediate Similarity	0.75	NPC246587
Intermediate Similarity	0.7485	NPC192135
Intermediate Similarity	0.7485	NPC66341
Intermediate Similarity	0.7485	NPC477020
Intermediate Similarity	0.7481	NPC79793
Intermediate Similarity	0.7481	NPC283468
Intermediate Similarity	0.7481	NPC147634
Intermediate Similarity	0.7481	NPC226401
Intermediate Similarity	0.7481	NPC174096
Intermediate Similarity	0.7481	NPC120982
Intermediate Similarity	0.748	NPC68055
Intermediate Similarity	0.7469	NPC109925
Intermediate Similarity	0.7468	NPC158900
Intermediate Similarity	0.7468	NPC249274
Intermediate Similarity	0.7468	NPC205167
Intermediate Similarity	0.7447	NPC321561
Intermediate Similarity	0.7444	NPC471485
Intermediate Similarity	0.7426	NPC122009
Intermediate Similarity	0.7424	NPC179002
Intermediate Similarity	0.7424	NPC257430
Intermediate Similarity	0.7424	NPC187583
Intermediate Similarity	0.7422	NPC226778
Intermediate Similarity	0.7422	NPC147000
Intermediate Similarity	0.7422	NPC304761
Intermediate Similarity	0.7422	NPC150254
Intermediate Similarity	0.7419	NPC82285
Intermediate Similarity	0.7419	NPC133011
Intermediate Similarity	0.7417	NPC185838
Intermediate Similarity	0.7415	NPC312770
Intermediate Similarity	0.7415	NPC204848
Intermediate Similarity	0.7415	NPC14600
Intermediate Similarity	0.7415	NPC160607
Intermediate Similarity	0.7415	NPC41473
Intermediate Similarity	0.7402	NPC110764
Intermediate Similarity	0.7397	NPC64205
Intermediate Similarity	0.7394	NPC477839
Intermediate Similarity	0.7391	NPC476573
Intermediate Similarity	0.7391	NPC35627
Intermediate Similarity	0.7391	NPC81247
Intermediate Similarity	0.7383	NPC204546
Intermediate Similarity	0.7376	NPC320242
Intermediate Similarity	0.7362	NPC69712
Intermediate Similarity	0.7362	NPC477562
Intermediate Similarity	0.7362	NPC26240
Intermediate Similarity	0.7351	NPC125852
Intermediate Similarity	0.7347	NPC131204
Intermediate Similarity	0.7347	NPC301050
Intermediate Similarity	0.7338	NPC103379
Intermediate Similarity	0.7338	NPC477565
Intermediate Similarity	0.7329	NPC121275
Intermediate Similarity	0.7329	NPC4138
Intermediate Similarity	0.7329	NPC284183
Intermediate Similarity	0.7315	NPC168861
Intermediate Similarity	0.7297	NPC214988
Intermediate Similarity	0.7292	NPC262641
Intermediate Similarity	0.729	NPC88249
Intermediate Similarity	0.729	NPC151895
Intermediate Similarity	0.729	NPC97221
Intermediate Similarity	0.729	NPC274026
Intermediate Similarity	0.729	NPC220858
Intermediate Similarity	0.729	NPC192768
Intermediate Similarity	0.7284	NPC124657
Intermediate Similarity	0.7284	NPC195392
Intermediate Similarity	0.7279	NPC6913
Intermediate Similarity	0.7273	NPC71266
Intermediate Similarity	0.7267	NPC1229
Intermediate Similarity	0.7267	NPC66518
Intermediate Similarity	0.7266	NPC327226
Intermediate Similarity	0.726	NPC160692
Intermediate Similarity	0.7256	NPC474475
Intermediate Similarity	0.7248	NPC299583
Intermediate Similarity	0.7244	NPC131587
Intermediate Similarity	0.7244	NPC125732
Intermediate Similarity	0.7239	NPC252960
Intermediate Similarity	0.7239	NPC210140
Intermediate Similarity	0.7219	NPC476575
Intermediate Similarity	0.7215	NPC5238
Intermediate Similarity	0.7215	NPC204828
Intermediate Similarity	0.7215	NPC39701
Intermediate Similarity	0.7215	NPC295691
Intermediate Similarity	0.7215	NPC172765
Intermediate Similarity	0.7215	NPC249797
Intermediate Similarity	0.7215	NPC189266
Intermediate Similarity	0.7215	NPC278799
Intermediate Similarity	0.7215	NPC207757
Intermediate Similarity	0.7215	NPC184026
Intermediate Similarity	0.7215	NPC110416
Intermediate Similarity	0.7215	NPC193949
Intermediate Similarity	0.7215	NPC469817
Intermediate Similarity	0.7215	NPC127674
Intermediate Similarity	0.7215	NPC2413
Intermediate Similarity	0.7215	NPC276588
Intermediate Similarity	0.7215	NPC54379
Intermediate Similarity	0.7214	NPC266045
Intermediate Similarity	0.7212	NPC225597
Intermediate Similarity	0.7212	NPC477640
Intermediate Similarity	0.7212	NPC470739
Intermediate Similarity	0.7212	NPC475215
Intermediate Similarity	0.7212	NPC108434
Intermediate Similarity	0.7208	NPC277857
Intermediate Similarity	0.7208	NPC115144
Intermediate Similarity	0.7208	NPC476151
Intermediate Similarity	0.7202	NPC474507
Intermediate Similarity	0.7195	NPC475686
Intermediate Similarity	0.7195	NPC58766
Intermediate Similarity	0.7192	NPC97870
Intermediate Similarity	0.7192	NPC307123
Intermediate Similarity	0.7192	NPC247018
Intermediate Similarity	0.7186	NPC148709
Intermediate Similarity	0.7186	NPC476577
Intermediate Similarity	0.7186	NPC173416
Intermediate Similarity	0.7181	NPC193528
Intermediate Similarity	0.7179	NPC476742
Intermediate Similarity	0.7176	NPC135772
Intermediate Similarity	0.7169	NPC2314
Intermediate Similarity	0.7165	NPC109955
Intermediate Similarity	0.716	NPC293871
Intermediate Similarity	0.716	NPC218614
Intermediate Similarity	0.716	NPC124433
Intermediate Similarity	0.7154	NPC471511
Intermediate Similarity	0.7153	NPC153990
Intermediate Similarity	0.7153	NPC8305
Intermediate Similarity	0.7153	NPC268763
Intermediate Similarity	0.7153	NPC291847
Intermediate Similarity	0.7153	NPC66177
Intermediate Similarity	0.7143	NPC4304
Intermediate Similarity	0.7143	NPC470414
Intermediate Similarity	0.7143	NPC267237
Intermediate Similarity	0.7134	NPC150879
Intermediate Similarity	0.7134	NPC476741
Intermediate Similarity	0.7134	NPC145832
Intermediate Similarity	0.7134	NPC306555
Intermediate Similarity	0.7134	NPC117188
Intermediate Similarity	0.7134	NPC205421
Intermediate Similarity	0.7134	NPC474931
Intermediate Similarity	0.7134	NPC81218

Drug Structure

NPD817 OpenBabel08201723412D 21 21 0 0 1 0 0 0 0 0999 V2000 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -3.1022 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 6 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 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	223.12
ALogP	-2.7545
MLogP	2.34
XLogP	0.831
HDA	2
HBD	4
Rotatable Bonds	5
TPSA	72.72
RO5 Violation	0