NPASS drugs

Drug Information

Drug ID:	NPD1136
Drug Name:	Isoetharine
Molecular Formula:	C13H21NO3
Canonical SMILES:	CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
Standard InCHI:	InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
Standard InCHIKey:	HUYWAWARQUIQLE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1136

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	109
0.1-0.2	796
0.2-0.3	3612
0.3-0.4	9339
0.4-0.5	5495
0.5-0.6	8302
0.6-0.7	2949
0.7-0.8	262
0.8-0.85	16
0.85-0.9	5
0.9-0.95	3
0.95-1	2

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	0.9597	NPC236347
High Similarity	0.9597	NPC323775
High Similarity	0.9032	NPC118522
High Similarity	0.9032	NPC169207
High Similarity	0.9032	NPC115627
High Similarity	0.8871	NPC85276
High Similarity	0.879	NPC137096
High Similarity	0.8692	NPC322366
High Similarity	0.8629	NPC213
High Similarity	0.8629	NPC10286
Intermediate Similarity	0.8493	NPC160931
Intermediate Similarity	0.8493	NPC37205
Intermediate Similarity	0.8433	NPC329595
Intermediate Similarity	0.8433	NPC326599
Intermediate Similarity	0.8387	NPC146422
Intermediate Similarity	0.837	NPC302171
Intermediate Similarity	0.837	NPC300020
Intermediate Similarity	0.837	NPC208757
Intermediate Similarity	0.837	NPC33338
Intermediate Similarity	0.8333	NPC318965
Intermediate Similarity	0.8145	NPC290566
Intermediate Similarity	0.8145	NPC145638
Intermediate Similarity	0.8143	NPC211468
Intermediate Similarity	0.8143	NPC219233
Intermediate Similarity	0.8143	NPC170170
Intermediate Similarity	0.8085	NPC323123
Intermediate Similarity	0.7971	NPC88667
Intermediate Similarity	0.7969	NPC142599
Intermediate Similarity	0.7941	NPC145888
Intermediate Similarity	0.7941	NPC16031
Intermediate Similarity	0.7941	NPC161593
Intermediate Similarity	0.791	NPC318777
Intermediate Similarity	0.791	NPC307020
Intermediate Similarity	0.791	NPC140359
Intermediate Similarity	0.791	NPC13020
Intermediate Similarity	0.7862	NPC294249
Intermediate Similarity	0.7836	NPC298486
Intermediate Similarity	0.7754	NPC271808
Intermediate Similarity	0.7742	NPC304761
Intermediate Similarity	0.7742	NPC150254
Intermediate Similarity	0.7742	NPC226778
Intermediate Similarity	0.7742	NPC147000
Intermediate Similarity	0.7742	NPC12278
Intermediate Similarity	0.7733	NPC277669
Intermediate Similarity	0.7733	NPC76213
Intermediate Similarity	0.7687	NPC284078
Intermediate Similarity	0.7676	NPC64205
Intermediate Similarity	0.7664	NPC320242
Intermediate Similarity	0.7661	NPC68055
Intermediate Similarity	0.7609	NPC321561
Intermediate Similarity	0.76	NPC207824
Intermediate Similarity	0.76	NPC60538
Intermediate Similarity	0.7581	NPC327226
Intermediate Similarity	0.7581	NPC110764
Intermediate Similarity	0.7571	NPC262641
Intermediate Similarity	0.7569	NPC41473
Intermediate Similarity	0.7569	NPC160607
Intermediate Similarity	0.7569	NPC312770
Intermediate Similarity	0.7569	NPC14600
Intermediate Similarity	0.7569	NPC204848
Intermediate Similarity	0.7537	NPC268572
Intermediate Similarity	0.7534	NPC204546
Intermediate Similarity	0.7534	NPC66518
Intermediate Similarity	0.7519	NPC283468
Intermediate Similarity	0.7516	NPC2295
Intermediate Similarity	0.7516	NPC477564
Intermediate Similarity	0.7469	NPC329969
Intermediate Similarity	0.7466	NPC168861
Intermediate Similarity	0.7465	NPC97870
Intermediate Similarity	0.7465	NPC247018
Intermediate Similarity	0.7465	NPC307123
Intermediate Similarity	0.7463	NPC122009
Intermediate Similarity	0.7448	NPC253429
Intermediate Similarity	0.7442	NPC55617
Intermediate Similarity	0.7442	NPC62258
Intermediate Similarity	0.7442	NPC71266
Intermediate Similarity	0.7429	NPC153990
Intermediate Similarity	0.7429	NPC291847
Intermediate Similarity	0.7429	NPC477839
Intermediate Similarity	0.7424	NPC120280
Intermediate Similarity	0.7419	NPC131587
Intermediate Similarity	0.7419	NPC125732
Intermediate Similarity	0.741	NPC136112
Intermediate Similarity	0.741	NPC141739
Intermediate Similarity	0.7407	NPC283760
Intermediate Similarity	0.7397	NPC299583
Intermediate Similarity	0.7389	NPC158900
Intermediate Similarity	0.7388	NPC120075
Intermediate Similarity	0.7385	NPC120982
Intermediate Similarity	0.7385	NPC226401
Intermediate Similarity	0.7385	NPC79793
Intermediate Similarity	0.7385	NPC147634
Intermediate Similarity	0.7385	NPC174096
Intermediate Similarity	0.7381	NPC196479
Intermediate Similarity	0.7372	NPC211992
Intermediate Similarity	0.736	NPC228400
Intermediate Similarity	0.736	NPC214200
Intermediate Similarity	0.736	NPC155847
Intermediate Similarity	0.736	NPC289381
Intermediate Similarity	0.7351	NPC179825
Intermediate Similarity	0.7351	NPC191376
Intermediate Similarity	0.7351	NPC321505
Intermediate Similarity	0.7348	NPC471485
Intermediate Similarity	0.7339	NPC108606
Intermediate Similarity	0.7339	NPC109955
Intermediate Similarity	0.7339	NPC164514
Intermediate Similarity	0.7339	NPC303611
Intermediate Similarity	0.7339	NPC290515
Intermediate Similarity	0.7339	NPC226096
Intermediate Similarity	0.7329	NPC214988
Intermediate Similarity	0.7328	NPC257430
Intermediate Similarity	0.7328	NPC179002
Intermediate Similarity	0.7328	NPC187583
Intermediate Similarity	0.7325	NPC59028
Intermediate Similarity	0.7325	NPC92191
Intermediate Similarity	0.731	NPC6913
Intermediate Similarity	0.7308	NPC147091
Intermediate Similarity	0.7303	NPC246587
Intermediate Similarity	0.7303	NPC147390
Intermediate Similarity	0.7303	NPC24233
Intermediate Similarity	0.7303	NPC135538
Intermediate Similarity	0.7303	NPC476571
Intermediate Similarity	0.7303	NPC428
Intermediate Similarity	0.7301	NPC192135
Intermediate Similarity	0.7301	NPC477020
Intermediate Similarity	0.7301	NPC66341
Intermediate Similarity	0.7284	NPC109925
Intermediate Similarity	0.7279	NPC181969
Intermediate Similarity	0.7279	NPC477803
Intermediate Similarity	0.7279	NPC320987
Intermediate Similarity	0.7278	NPC205167
Intermediate Similarity	0.7278	NPC249274
Intermediate Similarity	0.726	NPC301050
Intermediate Similarity	0.726	NPC131204
Intermediate Similarity	0.7246	NPC470804
Intermediate Similarity	0.7246	NPC476343
Intermediate Similarity	0.7237	NPC115144
Intermediate Similarity	0.7237	NPC277857
Intermediate Similarity	0.723	NPC251439
Intermediate Similarity	0.7226	NPC177475
Intermediate Similarity	0.7226	NPC133011
Intermediate Similarity	0.7226	NPC35071
Intermediate Similarity	0.7226	NPC148615
Intermediate Similarity	0.7226	NPC82285
Intermediate Similarity	0.7222	NPC149379
Intermediate Similarity	0.7222	NPC130595
Intermediate Similarity	0.7222	NPC93882
Intermediate Similarity	0.7222	NPC214869
Intermediate Similarity	0.7219	NPC185838
Intermediate Similarity	0.7218	NPC264558
Intermediate Similarity	0.7214	NPC105513
Intermediate Similarity	0.7211	NPC193528
Intermediate Similarity	0.7211	NPC231163
Intermediate Similarity	0.7211	NPC318591
Intermediate Similarity	0.7209	NPC477814
Intermediate Similarity	0.7208	NPC476742
Intermediate Similarity	0.7206	NPC255675
Intermediate Similarity	0.7205	NPC35627
Intermediate Similarity	0.7205	NPC81247
Intermediate Similarity	0.7205	NPC476573
Intermediate Similarity	0.72	NPC474073
Intermediate Similarity	0.7197	NPC21890
Intermediate Similarity	0.7188	NPC120719
Intermediate Similarity	0.7188	NPC293871
Intermediate Similarity	0.7188	NPC124433
Intermediate Similarity	0.7185	NPC281686
Intermediate Similarity	0.7185	NPC106551
Intermediate Similarity	0.7185	NPC188867
Intermediate Similarity	0.7185	NPC221049
Intermediate Similarity	0.7183	NPC251571
Intermediate Similarity	0.7178	NPC69712
Intermediate Similarity	0.7178	NPC477562
Intermediate Similarity	0.7178	NPC26240
Intermediate Similarity	0.7177	NPC107522
Intermediate Similarity	0.7177	NPC313650
Intermediate Similarity	0.7176	NPC473524
Intermediate Similarity	0.7172	NPC267237
Intermediate Similarity	0.7172	NPC313737
Intermediate Similarity	0.7172	NPC160692
Intermediate Similarity	0.7172	NPC6854
Intermediate Similarity	0.7172	NPC285078
Intermediate Similarity	0.7164	NPC118202
Intermediate Similarity	0.7161	NPC476741
Intermediate Similarity	0.716	NPC252960
Intermediate Similarity	0.7153	NPC114102
Intermediate Similarity	0.7153	NPC135961
Intermediate Similarity	0.7143	NPC284183
Intermediate Similarity	0.7143	NPC103379
Intermediate Similarity	0.7143	NPC4138
Intermediate Similarity	0.7143	NPC121275
Intermediate Similarity	0.7143	NPC477565
Intermediate Similarity	0.7133	NPC155838
Intermediate Similarity	0.7132	NPC164386
Intermediate Similarity	0.7124	NPC476743
Intermediate Similarity	0.7123	NPC218530
Intermediate Similarity	0.7122	NPC474862
Intermediate Similarity	0.7122	NPC266045
Intermediate Similarity	0.7111	NPC317254
Intermediate Similarity	0.7109	NPC178902
Intermediate Similarity	0.7101	NPC252817

Drug Structure

NPD1136 OpenBabel08201723592D 21 21 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000935
DrugBank	DB00221
ChEMBL	CHEMBL1201213
IUPHAR/BPS	7205
PharmaGKB	PA450103
KEGG Drug	D04625
PubChem CID	3762
ChEBI	6005
CAS Number	79490-84-9

Drug Properties

Molecular Weight	239.15
ALogP	-2.0866
MLogP	2.45
XLogP	1.631
HDA	2
HBD	4
Rotatable Bonds	11
TPSA	72.72
RO5 Violation	0