NPASS drugs

Drug Information

Drug ID:	NPD2554
Drug Name:	Atomoxetine Hydrochloride
Molecular Formula:	C17H21NO.ClH
Canonical SMILES:	CNCC[C@H](c1ccccc1)Oc1ccccc1C.Cl
Standard InCHI:	InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
Standard InCHIKey:	LUCXVPAZUDVVBT-UNTBIKODSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2554

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	125
0.1-0.2	986
0.2-0.3	4276
0.3-0.4	8892
0.4-0.5	3912
0.5-0.6	8730
0.6-0.7	3743
0.7-0.8	214
0.8-0.85	7
0.85-0.9	4
0.9-0.95	1
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	0.9322	NPC328267
High Similarity	0.8548	NPC136112
High Similarity	0.8548	NPC141739
High Similarity	0.8547	NPC26524
High Similarity	0.8509	NPC186469
Intermediate Similarity	0.8397	NPC231163
Intermediate Similarity	0.8397	NPC318591
Intermediate Similarity	0.8254	NPC320242
Intermediate Similarity	0.8174	NPC42383
Intermediate Similarity	0.812	NPC97811
Intermediate Similarity	0.8103	NPC326801
Intermediate Similarity	0.8065	NPC263835
Intermediate Similarity	0.792	NPC321133
Intermediate Similarity	0.7917	NPC21890
Intermediate Similarity	0.7879	NPC97870
Intermediate Similarity	0.7879	NPC247018
Intermediate Similarity	0.7879	NPC307123
Intermediate Similarity	0.7874	NPC298486
Intermediate Similarity	0.7812	NPC255253
Intermediate Similarity	0.7807	NPC95755
Intermediate Similarity	0.7717	NPC318357
Intermediate Similarity	0.7698	NPC256369
Intermediate Similarity	0.7698	NPC43275
Intermediate Similarity	0.7674	NPC211218
Intermediate Similarity	0.7674	NPC217277
Intermediate Similarity	0.7656	NPC211992
Intermediate Similarity	0.7652	NPC283079
Intermediate Similarity	0.7615	NPC62101
Intermediate Similarity	0.7615	NPC95733
Intermediate Similarity	0.7603	NPC24777
Intermediate Similarity	0.7586	NPC471576
Intermediate Similarity	0.7563	NPC470393
Intermediate Similarity	0.7563	NPC475269
Intermediate Similarity	0.7559	NPC172253
Intermediate Similarity	0.7559	NPC59561
Intermediate Similarity	0.7557	NPC29477
Intermediate Similarity	0.754	NPC120075
Intermediate Similarity	0.7521	NPC316797
Intermediate Similarity	0.75	NPC313918
Intermediate Similarity	0.7482	NPC212850
Intermediate Similarity	0.7482	NPC83289
Intermediate Similarity	0.7482	NPC189724
Intermediate Similarity	0.7479	NPC38079
Intermediate Similarity	0.7479	NPC108875
Intermediate Similarity	0.7462	NPC471314
Intermediate Similarity	0.7462	NPC471315
Intermediate Similarity	0.7459	NPC474272
Intermediate Similarity	0.7448	NPC47672
Intermediate Similarity	0.7447	NPC78530
Intermediate Similarity	0.7438	NPC194034
Intermediate Similarity	0.7431	NPC76412
Intermediate Similarity	0.7429	NPC204546
Intermediate Similarity	0.7429	NPC323204
Intermediate Similarity	0.7417	NPC473855
Intermediate Similarity	0.7415	NPC156311
Intermediate Similarity	0.7415	NPC233926
Intermediate Similarity	0.7398	NPC95977
Intermediate Similarity	0.7395	NPC192596
Intermediate Similarity	0.7388	NPC471321
Intermediate Similarity	0.7388	NPC471306
Intermediate Similarity	0.7381	NPC213
Intermediate Similarity	0.7381	NPC10286
Intermediate Similarity	0.7381	NPC303370
Intermediate Similarity	0.7368	NPC321956
Intermediate Similarity	0.7368	NPC218323
Intermediate Similarity	0.7355	NPC113457
Intermediate Similarity	0.735	NPC470161
Intermediate Similarity	0.7348	NPC272463
Intermediate Similarity	0.7347	NPC203424
Intermediate Similarity	0.7347	NPC206372
Intermediate Similarity	0.7339	NPC166837
Intermediate Similarity	0.7333	NPC262641
Intermediate Similarity	0.7328	NPC36016
Intermediate Similarity	0.7328	NPC150026
Intermediate Similarity	0.7328	NPC100099
Intermediate Similarity	0.7319	NPC237227
Intermediate Similarity	0.7313	NPC172403
Intermediate Similarity	0.7311	NPC51633
Intermediate Similarity	0.7311	NPC300166
Intermediate Similarity	0.7293	NPC110131
Intermediate Similarity	0.7281	NPC71853
Intermediate Similarity	0.7273	NPC76465
Intermediate Similarity	0.7273	NPC247298
Intermediate Similarity	0.7273	NPC38761
Intermediate Similarity	0.7266	NPC137096
Intermediate Similarity	0.725	NPC12870
Intermediate Similarity	0.725	NPC24327
Intermediate Similarity	0.7241	NPC471581
Intermediate Similarity	0.7239	NPC301713
Intermediate Similarity	0.7231	NPC160120
Intermediate Similarity	0.7231	NPC471308
Intermediate Similarity	0.7231	NPC289330
Intermediate Similarity	0.7231	NPC17388
Intermediate Similarity	0.7231	NPC53596
Intermediate Similarity	0.7226	NPC471953
Intermediate Similarity	0.7226	NPC118419
Intermediate Similarity	0.7222	NPC141003
Intermediate Similarity	0.7222	NPC35344
Intermediate Similarity	0.7219	NPC22014
Intermediate Similarity	0.7218	NPC106914
Intermediate Similarity	0.7218	NPC134195
Intermediate Similarity	0.7218	NPC256015
Intermediate Similarity	0.7218	NPC197351
Intermediate Similarity	0.7218	NPC294156
Intermediate Similarity	0.7218	NPC86502
Intermediate Similarity	0.7218	NPC246648
Intermediate Similarity	0.7209	NPC283616
Intermediate Similarity	0.7197	NPC188997
Intermediate Similarity	0.7193	NPC8002
Intermediate Similarity	0.7193	NPC177844
Intermediate Similarity	0.7193	NPC259134
Intermediate Similarity	0.7193	NPC99886
Intermediate Similarity	0.719	NPC241224
Intermediate Similarity	0.7181	NPC477564
Intermediate Similarity	0.7181	NPC2295
Intermediate Similarity	0.7177	NPC149545
Intermediate Similarity	0.7176	NPC212559
Intermediate Similarity	0.7174	NPC160692
Intermediate Similarity	0.7172	NPC473934
Intermediate Similarity	0.7172	NPC245974
Intermediate Similarity	0.7167	NPC327226
Intermediate Similarity	0.7167	NPC84325
Intermediate Similarity	0.7164	NPC188022
Intermediate Similarity	0.7164	NPC102540
Intermediate Similarity	0.7164	NPC285040
Intermediate Similarity	0.7164	NPC103420
Intermediate Similarity	0.7164	NPC17809
Intermediate Similarity	0.7164	NPC81641
Intermediate Similarity	0.7154	NPC151530
Intermediate Similarity	0.7154	NPC295259
Intermediate Similarity	0.7154	NPC157473
Intermediate Similarity	0.7143	NPC474920
Intermediate Similarity	0.7143	NPC100870
Intermediate Similarity	0.7143	NPC140359
Intermediate Similarity	0.7143	NPC261992
Intermediate Similarity	0.7143	NPC13020
Intermediate Similarity	0.7132	NPC323948
Intermediate Similarity	0.7121	NPC54972
Intermediate Similarity	0.712	NPC475852
Intermediate Similarity	0.712	NPC25067
Intermediate Similarity	0.712	NPC2682
Intermediate Similarity	0.712	NPC231251
Intermediate Similarity	0.712	NPC88868
Intermediate Similarity	0.712	NPC106141
Intermediate Similarity	0.7114	NPC114124
Intermediate Similarity	0.7111	NPC276212
Intermediate Similarity	0.7109	NPC185541
Intermediate Similarity	0.7109	NPC301321
Intermediate Similarity	0.7109	NPC464
Intermediate Similarity	0.7109	NPC283169
Intermediate Similarity	0.7101	NPC470392
Intermediate Similarity	0.7101	NPC274732
Intermediate Similarity	0.7099	NPC8283
Intermediate Similarity	0.7099	NPC232295
Intermediate Similarity	0.7099	NPC93398
Intermediate Similarity	0.7099	NPC258979
Intermediate Similarity	0.7097	NPC75440
Intermediate Similarity	0.7097	NPC146530
Intermediate Similarity	0.7097	NPC201959
Intermediate Similarity	0.7092	NPC253429
Intermediate Similarity	0.709	NPC105513
Intermediate Similarity	0.7087	NPC90903
Intermediate Similarity	0.7086	NPC29647
Intermediate Similarity	0.7083	NPC135349
Intermediate Similarity	0.7078	NPC293871
Intermediate Similarity	0.7078	NPC124433
Intermediate Similarity	0.7077	NPC74821
Intermediate Similarity	0.7073	NPC135464
Intermediate Similarity	0.7073	NPC176971
Intermediate Similarity	0.7073	NPC92623
Intermediate Similarity	0.7071	NPC11147
Intermediate Similarity	0.7068	NPC261661
Intermediate Similarity	0.7068	NPC71090
Intermediate Similarity	0.7063	NPC266932
Intermediate Similarity	0.7059	NPC251571
Intermediate Similarity	0.7059	NPC98745
Intermediate Similarity	0.7059	NPC149796
Intermediate Similarity	0.7055	NPC296085
Intermediate Similarity	0.7054	NPC54507
Intermediate Similarity	0.7054	NPC85292
Intermediate Similarity	0.7054	NPC125306
Intermediate Similarity	0.7054	NPC229147
Intermediate Similarity	0.705	NPC325568
Intermediate Similarity	0.705	NPC266425
Intermediate Similarity	0.7049	NPC147000
Intermediate Similarity	0.7049	NPC150254
Intermediate Similarity	0.7049	NPC226778
Intermediate Similarity	0.7049	NPC283546
Intermediate Similarity	0.7049	NPC304761
Intermediate Similarity	0.7045	NPC83279
Intermediate Similarity	0.7042	NPC128877
Intermediate Similarity	0.704	NPC145638
Intermediate Similarity	0.704	NPC290566
Intermediate Similarity	0.7039	NPC79328
Intermediate Similarity	0.7031	NPC161696
Intermediate Similarity	0.7031	NPC470837
Intermediate Similarity	0.7029	NPC326599
Intermediate Similarity	0.7029	NPC329595
Intermediate Similarity	0.7029	NPC114102
Intermediate Similarity	0.7027	NPC60538

Drug Structure

NPD2554 OpenBabel08211702172D 21 21 0 0 1 0 0 0 0 0999 V2000 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 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 2.2321 -4.0000 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 2.2321 -2.0000 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 3.0981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -2.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 12 1 6 0 0 0 17 19 1 0 0 0 0 18 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	255.16
ALogP	-0.157
MLogP	3.11
XLogP	5.592
HDA	1
HBD	1
Rotatable Bonds	8
TPSA	21.26
RO5 Violation	1