NPASS drugs

Drug Information

Drug ID:	NPD9619
Drug Name:	Epinephrine Bitartrate
Molecular Formula:	C9H13NO3.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CNC[C@@H](c1ccc(c(c1)O)O)O
Standard InCHI:	InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
Standard InCHIKey:	YLXIPWWIOISBDD-FVGYRXGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9619

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	104
0.1-0.2	824
0.2-0.3	3614
0.3-0.4	9528
0.4-0.5	5063
0.5-0.6	8240
0.6-0.7	3223
0.7-0.8	266
0.8-0.85	15
0.85-0.9	6
0.9-0.95	5
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	1.0	NPC323775
High Similarity	1.0	NPC236347
High Similarity	0.9412	NPC169207
High Similarity	0.9412	NPC118522
High Similarity	0.9412	NPC115627
High Similarity	0.9244	NPC85276
High Similarity	0.916	NPC137096
High Similarity	0.8992	NPC213
High Similarity	0.8992	NPC10286
High Similarity	0.876	NPC329595
High Similarity	0.876	NPC326599
High Similarity	0.8739	NPC146422
High Similarity	0.8594	NPC322366
Intermediate Similarity	0.8487	NPC290566
Intermediate Similarity	0.8487	NPC145638
Intermediate Similarity	0.8372	NPC318965
Intermediate Similarity	0.8293	NPC142599
Intermediate Similarity	0.8217	NPC318777
Intermediate Similarity	0.8217	NPC13020
Intermediate Similarity	0.8217	NPC140359
Intermediate Similarity	0.8151	NPC37205
Intermediate Similarity	0.8151	NPC160931
Intermediate Similarity	0.8134	NPC208757
Intermediate Similarity	0.8134	NPC33338
Intermediate Similarity	0.8134	NPC302171
Intermediate Similarity	0.8134	NPC300020
Intermediate Similarity	0.8067	NPC12278
Intermediate Similarity	0.8	NPC298486
Intermediate Similarity	0.7984	NPC284078
Intermediate Similarity	0.7983	NPC68055
Intermediate Similarity	0.7899	NPC327226
Intermediate Similarity	0.7899	NPC110764
Intermediate Similarity	0.7868	NPC88667
Intermediate Similarity	0.7836	NPC161593
Intermediate Similarity	0.7836	NPC145888
Intermediate Similarity	0.7836	NPC16031
Intermediate Similarity	0.7786	NPC170170
Intermediate Similarity	0.7786	NPC211468
Intermediate Similarity	0.7786	NPC219233
Intermediate Similarity	0.7778	NPC271808
Intermediate Similarity	0.7769	NPC304761
Intermediate Similarity	0.7769	NPC150254
Intermediate Similarity	0.7769	NPC226778
Intermediate Similarity	0.7769	NPC147000
Intermediate Similarity	0.7742	NPC71266
Intermediate Similarity	0.7731	NPC131587
Intermediate Similarity	0.7731	NPC125732
Intermediate Similarity	0.773	NPC323123
Intermediate Similarity	0.7721	NPC262641
Intermediate Similarity	0.7714	NPC41473
Intermediate Similarity	0.7714	NPC160607
Intermediate Similarity	0.7714	NPC204848
Intermediate Similarity	0.7714	NPC14600
Intermediate Similarity	0.7714	NPC312770
Intermediate Similarity	0.7692	NPC268572
Intermediate Similarity	0.7674	NPC120075
Intermediate Similarity	0.7674	NPC283468
Intermediate Similarity	0.7669	NPC307020
Intermediate Similarity	0.7667	NPC155847
Intermediate Similarity	0.7667	NPC289381
Intermediate Similarity	0.7647	NPC109955
Intermediate Similarity	0.7639	NPC294249
Intermediate Similarity	0.7638	NPC471485
Intermediate Similarity	0.763	NPC321561
Intermediate Similarity	0.7615	NPC122009
Intermediate Similarity	0.76	NPC62258
Intermediate Similarity	0.76	NPC55617
Intermediate Similarity	0.7578	NPC120280
Intermediate Similarity	0.7574	NPC153990
Intermediate Similarity	0.7557	NPC181969
Intermediate Similarity	0.7557	NPC320987
Intermediate Similarity	0.7541	NPC196479
Intermediate Similarity	0.754	NPC147634
Intermediate Similarity	0.754	NPC226401
Intermediate Similarity	0.754	NPC79793
Intermediate Similarity	0.754	NPC120982
Intermediate Similarity	0.754	NPC174096
Intermediate Similarity	0.7535	NPC299583
Intermediate Similarity	0.75	NPC264558
Intermediate Similarity	0.75	NPC148615
Intermediate Similarity	0.75	NPC177475
Intermediate Similarity	0.75	NPC35071
Intermediate Similarity	0.7481	NPC255675
Intermediate Similarity	0.748	NPC187583
Intermediate Similarity	0.748	NPC179002
Intermediate Similarity	0.748	NPC257430
Intermediate Similarity	0.748	NPC120719
Intermediate Similarity	0.7479	NPC107522
Intermediate Similarity	0.7479	NPC313650
Intermediate Similarity	0.7462	NPC221049
Intermediate Similarity	0.7447	NPC64205
Intermediate Similarity	0.7431	NPC66518
Intermediate Similarity	0.7426	NPC320242
Intermediate Similarity	0.7424	NPC477803
Intermediate Similarity	0.74	NPC277669
Intermediate Similarity	0.74	NPC76213
Intermediate Similarity	0.7398	NPC178902
Intermediate Similarity	0.7395	NPC20142
Intermediate Similarity	0.7395	NPC215351
Intermediate Similarity	0.7394	NPC301050
Intermediate Similarity	0.7394	NPC131204
Intermediate Similarity	0.7388	NPC476343
Intermediate Similarity	0.7388	NPC470804
Intermediate Similarity	0.7377	NPC29601
Intermediate Similarity	0.7365	NPC277857
Intermediate Similarity	0.7365	NPC115144
Intermediate Similarity	0.7361	NPC168861
Intermediate Similarity	0.736	NPC477814
Intermediate Similarity	0.7357	NPC93882
Intermediate Similarity	0.7357	NPC214869
Intermediate Similarity	0.7357	NPC130595
Intermediate Similarity	0.7355	NPC474073
Intermediate Similarity	0.7355	NPC303611
Intermediate Similarity	0.7355	NPC108606
Intermediate Similarity	0.7355	NPC164514
Intermediate Similarity	0.7355	NPC290515
Intermediate Similarity	0.7355	NPC226096
Intermediate Similarity	0.7353	NPC105513
Intermediate Similarity	0.7348	NPC63126
Intermediate Similarity	0.7339	NPC471511
Intermediate Similarity	0.7333	NPC209567
Intermediate Similarity	0.7323	NPC473524
Intermediate Similarity	0.7319	NPC251571
Intermediate Similarity	0.7319	NPC477839
Intermediate Similarity	0.7311	NPC138117
Intermediate Similarity	0.7311	NPC325292
Intermediate Similarity	0.731	NPC204546
Intermediate Similarity	0.7305	NPC313737
Intermediate Similarity	0.7305	NPC160692
Intermediate Similarity	0.7305	NPC6854
Intermediate Similarity	0.7305	NPC285078
Intermediate Similarity	0.7303	NPC2295
Intermediate Similarity	0.7303	NPC477564
Intermediate Similarity	0.7293	NPC135961
Intermediate Similarity	0.7293	NPC283760
Intermediate Similarity	0.7286	NPC114102
Intermediate Similarity	0.728	NPC239291
Intermediate Similarity	0.7273	NPC164386
Intermediate Similarity	0.7267	NPC207824
Intermediate Similarity	0.7267	NPC60538
Intermediate Similarity	0.7266	NPC155838
Intermediate Similarity	0.7259	NPC266045
Intermediate Similarity	0.7258	NPC477801
Intermediate Similarity	0.7258	NPC477802
Intermediate Similarity	0.7254	NPC218530
Intermediate Similarity	0.7239	NPC472071
Intermediate Similarity	0.7236	NPC228400
Intermediate Similarity	0.7236	NPC223393
Intermediate Similarity	0.7236	NPC214200
Intermediate Similarity	0.7236	NPC130103
Intermediate Similarity	0.7234	NPC247018
Intermediate Similarity	0.7234	NPC307123
Intermediate Similarity	0.7234	NPC97870
Intermediate Similarity	0.7222	NPC231705
Intermediate Similarity	0.7222	NPC214988
Intermediate Similarity	0.7222	NPC19149
Intermediate Similarity	0.7214	NPC52029
Intermediate Similarity	0.7214	NPC195749
Intermediate Similarity	0.7214	NPC35961
Intermediate Similarity	0.7209	NPC257124
Intermediate Similarity	0.7209	NPC156840
Intermediate Similarity	0.7209	NPC280382
Intermediate Similarity	0.7209	NPC268032
Intermediate Similarity	0.7209	NPC139617
Intermediate Similarity	0.7209	NPC78918
Intermediate Similarity	0.7209	NPC8547
Intermediate Similarity	0.7209	NPC173746
Intermediate Similarity	0.72	NPC52087
Intermediate Similarity	0.72	NPC471032
Intermediate Similarity	0.72	NPC470935
Intermediate Similarity	0.72	NPC79672
Intermediate Similarity	0.7197	NPC124433
Intermediate Similarity	0.7197	NPC281686
Intermediate Similarity	0.7197	NPC106551
Intermediate Similarity	0.7197	NPC293871
Intermediate Similarity	0.7197	NPC188867
Intermediate Similarity	0.7194	NPC291847
Intermediate Similarity	0.7188	NPC228343
Intermediate Similarity	0.7188	NPC258056
Intermediate Similarity	0.7188	NPC254833
Intermediate Similarity	0.7185	NPC470414
Intermediate Similarity	0.7185	NPC183262
Intermediate Similarity	0.7179	NPC158900
Intermediate Similarity	0.7174	NPC136112
Intermediate Similarity	0.7174	NPC141739
Intermediate Similarity	0.7165	NPC142297
Intermediate Similarity	0.7165	NPC176527
Intermediate Similarity	0.7164	NPC109371
Intermediate Similarity	0.7164	NPC24474
Intermediate Similarity	0.7164	NPC311595
Intermediate Similarity	0.7164	NPC470215
Intermediate Similarity	0.7164	NPC470214
Intermediate Similarity	0.7163	NPC255550
Intermediate Similarity	0.7163	NPC308885
Intermediate Similarity	0.716	NPC329969
Intermediate Similarity	0.7153	NPC220598
Intermediate Similarity	0.7153	NPC473451
Intermediate Similarity	0.7153	NPC471693
Intermediate Similarity	0.7153	NPC165375
Intermediate Similarity	0.7143	NPC175799

Drug Structure

NPD9619 OpenBabel08211713452D 31 30 0 0 1 0 0 0 0 0999 V2000 1.3660 -2.0000 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 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 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 3.0981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 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 5 1 6 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 23 31 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	183.09
ALogP	-1.7378
MLogP	2.01
XLogP	-0.07
HDA	2
HBD	4
Rotatable Bonds	7
TPSA	72.72
RO5 Violation	0