NPASS drugs

Drug Information

Drug ID:	NPD2841
Drug Name:	Demexiptiline
Molecular Formula:	C18H18N2O
Canonical SMILES:	CNCCON=c1c2ccccc2ccc2c1cccc2
Standard InCHI:	InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
Standard InCHIKey:	SEDQWOMFMIJKCU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2841

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	1062
0.2-0.3	7433
0.3-0.4	13906
0.4-0.5	7074
0.5-0.6	1168
0.6-0.7	136
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7917	NPC133162
Intermediate Similarity	0.7009	NPC329430
Remote Similarity	0.6765	NPC119677
Remote Similarity	0.6735	NPC139658
Remote Similarity	0.6731	NPC203076
Remote Similarity	0.6699	NPC169016
Remote Similarity	0.6667	NPC14326
Remote Similarity	0.6667	NPC60408
Remote Similarity	0.6636	NPC172128
Remote Similarity	0.6635	NPC3210
Remote Similarity	0.6609	NPC211551
Remote Similarity	0.6577	NPC311242
Remote Similarity	0.6574	NPC470926
Remote Similarity	0.6571	NPC258046
Remote Similarity	0.656	NPC273830
Remote Similarity	0.6552	NPC473498
Remote Similarity	0.6549	NPC316797
Remote Similarity	0.6531	NPC113000
Remote Similarity	0.6531	NPC112609
Remote Similarity	0.6531	NPC122327
Remote Similarity	0.6522	NPC275467
Remote Similarity	0.6509	NPC471638
Remote Similarity	0.65	NPC290638
Remote Similarity	0.6495	NPC125144
Remote Similarity	0.6495	NPC121708
Remote Similarity	0.6471	NPC319579
Remote Similarity	0.6465	NPC276699
Remote Similarity	0.6449	NPC262393
Remote Similarity	0.6429	NPC71684
Remote Similarity	0.6429	NPC33168
Remote Similarity	0.6422	NPC245259
Remote Similarity	0.6396	NPC303045
Remote Similarity	0.6396	NPC108339
Remote Similarity	0.6396	NPC161972
Remote Similarity	0.6392	NPC229235
Remote Similarity	0.6379	NPC150254
Remote Similarity	0.6379	NPC304761
Remote Similarity	0.6379	NPC226778
Remote Similarity	0.6379	NPC147000
Remote Similarity	0.6355	NPC473031
Remote Similarity	0.6348	NPC327226
Remote Similarity	0.6339	NPC25565
Remote Similarity	0.6339	NPC471320
Remote Similarity	0.6339	NPC471319
Remote Similarity	0.6337	NPC98269
Remote Similarity	0.6337	NPC325662
Remote Similarity	0.6325	NPC474559
Remote Similarity	0.6296	NPC12429
Remote Similarity	0.6289	NPC246822
Remote Similarity	0.6289	NPC139416
Remote Similarity	0.6289	NPC213570
Remote Similarity	0.6283	NPC473501
Remote Similarity	0.6283	NPC475439
Remote Similarity	0.6275	NPC12857
Remote Similarity	0.6273	NPC226438
Remote Similarity	0.6271	NPC327481
Remote Similarity	0.6263	NPC54269
Remote Similarity	0.6261	NPC469457
Remote Similarity	0.625	NPC58674
Remote Similarity	0.625	NPC24777
Remote Similarity	0.625	NPC231986
Remote Similarity	0.625	NPC470127
Remote Similarity	0.6239	NPC113326
Remote Similarity	0.6239	NPC88267
Remote Similarity	0.6239	NPC224610
Remote Similarity	0.6239	NPC194390
Remote Similarity	0.6239	NPC470877
Remote Similarity	0.6216	NPC265521
Remote Similarity	0.6212	NPC40488
Remote Similarity	0.6211	NPC291066
Remote Similarity	0.6211	NPC155172
Remote Similarity	0.6207	NPC318154
Remote Similarity	0.6202	NPC35996
Remote Similarity	0.6183	NPC477937
Remote Similarity	0.6182	NPC74936
Remote Similarity	0.6182	NPC209764
Remote Similarity	0.6182	NPC141139
Remote Similarity	0.6182	NPC159178
Remote Similarity	0.6182	NPC121872
Remote Similarity	0.6182	NPC471307
Remote Similarity	0.6182	NPC78041
Remote Similarity	0.617	NPC71009
Remote Similarity	0.617	NPC22786
Remote Similarity	0.6167	NPC77294
Remote Similarity	0.6162	NPC158028
Remote Similarity	0.6162	NPC280135
Remote Similarity	0.6162	NPC193578
Remote Similarity	0.6162	NPC135433
Remote Similarity	0.6162	NPC226999
Remote Similarity	0.6162	NPC1008
Remote Similarity	0.6162	NPC39799
Remote Similarity	0.6162	NPC87099
Remote Similarity	0.6161	NPC469330
Remote Similarity	0.6161	NPC7067
Remote Similarity	0.6154	NPC184030
Remote Similarity	0.6154	NPC192623
Remote Similarity	0.6154	NPC164449
Remote Similarity	0.6148	NPC275410
Remote Similarity	0.6134	NPC45033
Remote Similarity	0.6132	NPC104070
Remote Similarity	0.6105	NPC113670
Remote Similarity	0.6098	NPC474584
Remote Similarity	0.6087	NPC226096
Remote Similarity	0.6087	NPC164514
Remote Similarity	0.6087	NPC290515
Remote Similarity	0.6087	NPC303611
Remote Similarity	0.6087	NPC108606
Remote Similarity	0.6082	NPC267443
Remote Similarity	0.6068	NPC239854
Remote Similarity	0.6064	NPC310758
Remote Similarity	0.6064	NPC238023
Remote Similarity	0.6064	NPC210849
Remote Similarity	0.6064	NPC246588
Remote Similarity	0.6063	NPC314992
Remote Similarity	0.6061	NPC263385
Remote Similarity	0.6061	NPC251490
Remote Similarity	0.6061	NPC72670
Remote Similarity	0.6058	NPC159661
Remote Similarity	0.6055	NPC198747
Remote Similarity	0.605	NPC67043
Remote Similarity	0.6047	NPC314192
Remote Similarity	0.6038	NPC73637
Remote Similarity	0.6038	NPC121478
Remote Similarity	0.6036	NPC316108
Remote Similarity	0.6033	NPC302790
Remote Similarity	0.6032	NPC470544
Remote Similarity	0.6032	NPC2265
Remote Similarity	0.6019	NPC249018
Remote Similarity	0.6019	NPC475710
Remote Similarity	0.6019	NPC3190
Remote Similarity	0.6019	NPC9796
Remote Similarity	0.6018	NPC322040
Remote Similarity	0.6018	NPC471309
Remote Similarity	0.6	NPC109151
Remote Similarity	0.6	NPC309279
Remote Similarity	0.6	NPC325441
Remote Similarity	0.6	NPC315216
Remote Similarity	0.6	NPC472258
Remote Similarity	0.5984	NPC470545
Remote Similarity	0.5984	NPC313449
Remote Similarity	0.5984	NPC292758
Remote Similarity	0.5984	NPC65855
Remote Similarity	0.5983	NPC474582
Remote Similarity	0.5983	NPC228400
Remote Similarity	0.5983	NPC214200
Remote Similarity	0.5982	NPC125226
Remote Similarity	0.5982	NPC220596
Remote Similarity	0.598	NPC307195
Remote Similarity	0.5965	NPC215351
Remote Similarity	0.5965	NPC20142
Remote Similarity	0.596	NPC200936
Remote Similarity	0.5952	NPC197470
Remote Similarity	0.5952	NPC101139
Remote Similarity	0.5943	NPC242628
Remote Similarity	0.5941	NPC1901
Remote Similarity	0.5941	NPC244738
Remote Similarity	0.5938	NPC320656
Remote Similarity	0.5938	NPC220698
Remote Similarity	0.5938	NPC470546
Remote Similarity	0.5926	NPC95429
Remote Similarity	0.5922	NPC271642
Remote Similarity	0.5922	NPC110264
Remote Similarity	0.592	NPC187036
Remote Similarity	0.592	NPC35850
Remote Similarity	0.592	NPC276949
Remote Similarity	0.5918	NPC6107
Remote Similarity	0.5917	NPC167336
Remote Similarity	0.5917	NPC473418
Remote Similarity	0.5905	NPC272260
Remote Similarity	0.59	NPC219246
Remote Similarity	0.5899	NPC478140
Remote Similarity	0.5896	NPC478079
Remote Similarity	0.5895	NPC135924
Remote Similarity	0.5893	NPC191444
Remote Similarity	0.5893	NPC476160
Remote Similarity	0.5893	NPC258627
Remote Similarity	0.5888	NPC475199
Remote Similarity	0.5888	NPC283012
Remote Similarity	0.5887	NPC329011
Remote Similarity	0.5882	NPC164859
Remote Similarity	0.5882	NPC258492
Remote Similarity	0.5882	NPC96835
Remote Similarity	0.5877	NPC246757
Remote Similarity	0.5877	NPC291070
Remote Similarity	0.5876	NPC32312
Remote Similarity	0.5876	NPC198023
Remote Similarity	0.5873	NPC33742
Remote Similarity	0.5872	NPC99482
Remote Similarity	0.587	NPC132847
Remote Similarity	0.5868	NPC471447
Remote Similarity	0.5865	NPC4974
Remote Similarity	0.5865	NPC298023
Remote Similarity	0.5851	NPC114327
Remote Similarity	0.5851	NPC36357
Remote Similarity	0.5849	NPC475289
Remote Similarity	0.5849	NPC475573
Remote Similarity	0.5849	NPC157055
Remote Similarity	0.5846	NPC317564
Remote Similarity	0.5846	NPC45777
Remote Similarity	0.5846	NPC477061

Drug Structure

NPD2841 OpenBabel08211702562D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.0211 -3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 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 -0.2880 -2.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -1.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 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 13 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08998
ChEMBL	CHEMBL2107576
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135152
CAS Number	24701-51-7

Drug Properties

Molecular Weight	278.14
ALogP	-0.0868
MLogP	3.11
XLogP	6.651
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	33.62
RO5 Violation	1