NPASS drugs

Drug Information

Drug ID:	NPD3345
Drug Name:	Setiptiline
Molecular Formula:	C19H19N
Canonical SMILES:	CN1CCC2=C(C1)c1ccccc1Cc1c2cccc1
Standard InCHI:	InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
Standard InCHIKey:	GVPIXRLYKVFFMK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3345

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	314
0.1-0.2	1873
0.2-0.3	8061
0.3-0.4	13232
0.4-0.5	6039
0.5-0.6	1154
0.6-0.7	168
0.7-0.8	45
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
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	0.8764	NPC470926
Intermediate Similarity	0.8276	NPC104070
Intermediate Similarity	0.8182	NPC133162
Intermediate Similarity	0.8085	NPC329430
Intermediate Similarity	0.7959	NPC239854
Intermediate Similarity	0.7882	NPC271642
Intermediate Similarity	0.7841	NPC231986
Intermediate Similarity	0.7778	NPC169016
Intermediate Similarity	0.7765	NPC98976
Intermediate Similarity	0.7609	NPC258046
Intermediate Similarity	0.7527	NPC60408
Intermediate Similarity	0.7471	NPC139658
Intermediate Similarity	0.7379	NPC474695
Intermediate Similarity	0.7327	NPC474582
Intermediate Similarity	0.7303	NPC12857
Intermediate Similarity	0.7283	NPC119677
Intermediate Similarity	0.7245	NPC322040
Intermediate Similarity	0.7176	NPC213570
Intermediate Similarity	0.7176	NPC246822
Intermediate Similarity	0.7176	NPC139416
Intermediate Similarity	0.7159	NPC276699
Intermediate Similarity	0.7126	NPC54269
Intermediate Similarity	0.7126	NPC244738
Intermediate Similarity	0.7108	NPC291066
Intermediate Similarity	0.7108	NPC155172
Intermediate Similarity	0.7097	NPC474088
Intermediate Similarity	0.7093	NPC72670
Intermediate Similarity	0.7093	NPC229235
Intermediate Similarity	0.7087	NPC291610
Intermediate Similarity	0.7073	NPC71009
Intermediate Similarity	0.7073	NPC22786
Intermediate Similarity	0.7053	NPC203076
Intermediate Similarity	0.7045	NPC112609
Intermediate Similarity	0.7045	NPC113000
Intermediate Similarity	0.7045	NPC122327
Intermediate Similarity	0.7033	NPC159661
Intermediate Similarity	0.7011	NPC193578
Intermediate Similarity	0.7011	NPC280135
Intermediate Similarity	0.7011	NPC1008
Intermediate Similarity	0.7011	NPC39799
Intermediate Similarity	0.7011	NPC87099
Intermediate Similarity	0.7011	NPC135433
Intermediate Similarity	0.7011	NPC226999
Intermediate Similarity	0.7011	NPC158028
Intermediate Similarity	0.7	NPC98269
Intermediate Similarity	0.7	NPC325662
Intermediate Similarity	0.7	NPC249018
Intermediate Similarity	0.7	NPC3190
Intermediate Similarity	0.7	NPC290638
Remote Similarity	0.6988	NPC113670
Remote Similarity	0.6979	NPC17497
Remote Similarity	0.6979	NPC305602
Remote Similarity	0.697	NPC473661
Remote Similarity	0.6966	NPC307195
Remote Similarity	0.6957	NPC315216
Remote Similarity	0.6951	NPC310758
Remote Similarity	0.6951	NPC246588
Remote Similarity	0.6951	NPC210849
Remote Similarity	0.6951	NPC238023
Remote Similarity	0.6941	NPC267443
Remote Similarity	0.6897	NPC219246
Remote Similarity	0.6897	NPC251490
Remote Similarity	0.6897	NPC263385
Remote Similarity	0.6887	NPC167336
Remote Similarity	0.6887	NPC473418
Remote Similarity	0.6863	NPC311242
Remote Similarity	0.6854	NPC258492
Remote Similarity	0.6854	NPC96835
Remote Similarity	0.6854	NPC299134
Remote Similarity	0.6832	NPC256452
Remote Similarity	0.6804	NPC473031
Remote Similarity	0.6782	NPC200936
Remote Similarity	0.6747	NPC135924
Remote Similarity	0.6744	NPC6107
Remote Similarity	0.6742	NPC1901
Remote Similarity	0.6739	NPC66270
Remote Similarity	0.6739	NPC255345
Remote Similarity	0.6739	NPC245896
Remote Similarity	0.6707	NPC36357
Remote Similarity	0.6707	NPC114327
Remote Similarity	0.6706	NPC32312
Remote Similarity	0.6706	NPC198023
Remote Similarity	0.6703	NPC110264
Remote Similarity	0.6699	NPC472258
Remote Similarity	0.6696	NPC187036
Remote Similarity	0.6667	NPC108339
Remote Similarity	0.6667	NPC29680
Remote Similarity	0.6667	NPC66517
Remote Similarity	0.6667	NPC470877
Remote Similarity	0.6637	NPC246904
Remote Similarity	0.6636	NPC65855
Remote Similarity	0.6636	NPC292758
Remote Similarity	0.6628	NPC289915
Remote Similarity	0.6628	NPC113837
Remote Similarity	0.6628	NPC178527
Remote Similarity	0.6609	NPC192209
Remote Similarity	0.6609	NPC313449
Remote Similarity	0.6602	NPC471320
Remote Similarity	0.6602	NPC471319
Remote Similarity	0.66	NPC159178
Remote Similarity	0.66	NPC141139
Remote Similarity	0.66	NPC121872
Remote Similarity	0.66	NPC471307
Remote Similarity	0.66	NPC78041
Remote Similarity	0.66	NPC209764
Remote Similarity	0.66	NPC74936
Remote Similarity	0.6596	NPC50063
Remote Similarity	0.6591	NPC473206
Remote Similarity	0.6588	NPC88566
Remote Similarity	0.6588	NPC45756
Remote Similarity	0.6588	NPC21211
Remote Similarity	0.6585	NPC120441
Remote Similarity	0.6585	NPC300345
Remote Similarity	0.6585	NPC212114
Remote Similarity	0.6585	NPC65873
Remote Similarity	0.6569	NPC469330
Remote Similarity	0.6566	NPC12429
Remote Similarity	0.6552	NPC320656
Remote Similarity	0.6548	NPC150196
Remote Similarity	0.6548	NPC54368
Remote Similarity	0.6548	NPC248705
Remote Similarity	0.6525	NPC475915
Remote Similarity	0.6525	NPC314192
Remote Similarity	0.6514	NPC473498
Remote Similarity	0.6514	NPC45033
Remote Similarity	0.6505	NPC303045
Remote Similarity	0.6505	NPC161972
Remote Similarity	0.65	NPC176858
Remote Similarity	0.6477	NPC22760
Remote Similarity	0.6471	NPC200745
Remote Similarity	0.6471	NPC108800
Remote Similarity	0.6463	NPC269586
Remote Similarity	0.6463	NPC198841
Remote Similarity	0.6458	NPC14326
Remote Similarity	0.6455	NPC79618
Remote Similarity	0.6455	NPC434
Remote Similarity	0.6436	NPC191444
Remote Similarity	0.6436	NPC172128
Remote Similarity	0.6435	NPC473573
Remote Similarity	0.6435	NPC288232
Remote Similarity	0.6429	NPC147062
Remote Similarity	0.6421	NPC475573
Remote Similarity	0.6421	NPC475289
Remote Similarity	0.641	NPC220698
Remote Similarity	0.641	NPC264580
Remote Similarity	0.6408	NPC471309
Remote Similarity	0.6408	NPC474974
Remote Similarity	0.6404	NPC297358
Remote Similarity	0.6404	NPC296163
Remote Similarity	0.6396	NPC77294
Remote Similarity	0.6395	NPC50266
Remote Similarity	0.6373	NPC226438
Remote Similarity	0.6355	NPC316797
Remote Similarity	0.6341	NPC149436
Remote Similarity	0.6341	NPC277704
Remote Similarity	0.633	NPC275467
Remote Similarity	0.6322	NPC264470
Remote Similarity	0.6321	NPC322598
Remote Similarity	0.631	NPC64270
Remote Similarity	0.631	NPC8235
Remote Similarity	0.63	NPC471638
Remote Similarity	0.6277	NPC9796
Remote Similarity	0.6263	NPC3210
Remote Similarity	0.625	NPC7067
Remote Similarity	0.625	NPC71140
Remote Similarity	0.625	NPC36440
Remote Similarity	0.6238	NPC262393
Remote Similarity	0.6238	NPC30445
Remote Similarity	0.6235	NPC169110
Remote Similarity	0.6214	NPC245259
Remote Similarity	0.6207	NPC33742
Remote Similarity	0.6204	NPC228400
Remote Similarity	0.6204	NPC214200
Remote Similarity	0.6204	NPC469457
Remote Similarity	0.6195	NPC158854
Remote Similarity	0.619	NPC58674
Remote Similarity	0.6186	NPC242628
Remote Similarity	0.6179	NPC79698
Remote Similarity	0.6176	NPC298115
Remote Similarity	0.6162	NPC95429
Remote Similarity	0.6161	NPC55529
Remote Similarity	0.616	NPC66177
Remote Similarity	0.616	NPC8305
Remote Similarity	0.616	NPC268763
Remote Similarity	0.6146	NPC272260
Remote Similarity	0.6139	NPC53492
Remote Similarity	0.6132	NPC25565
Remote Similarity	0.6129	NPC252794
Remote Similarity	0.6126	NPC474559
Remote Similarity	0.6117	NPC316108
Remote Similarity	0.6117	NPC476160
Remote Similarity	0.6116	NPC257490
Remote Similarity	0.6116	NPC316896
Remote Similarity	0.6106	NPC164802
Remote Similarity	0.6102	NPC470544
Remote Similarity	0.6082	NPC184030
Remote Similarity	0.6082	NPC164449
Remote Similarity	0.6075	NPC475439
Remote Similarity	0.6075	NPC473501
Remote Similarity	0.6063	NPC89769

Drug Structure

External Identifiers

TTD
DrugBank	DB09304
ChEMBL	CHEMBL2104895
IUPHAR/BPS
PharmaGKB
KEGG Drug	D08511
PubChem CID
ChEBI	135076
CAS Number	57262-94-9

Drug Properties

Molecular Weight	261.15
ALogP	0.9271
MLogP	3.44
XLogP	6.597
HDA	1
HBD	0
Rotatable Bonds	1
TPSA	3.24
RO5 Violation	1