NPASS drugs

Drug Information

Drug ID:	NPD3049
Drug Name:	bifemelane
Molecular Formula:	C18H23NO
Canonical SMILES:	CNCCCCOc1ccccc1Cc1ccccc1
Standard InCHI:	InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
Standard InCHIKey:	QSQQPMHPCBLLGX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3049

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	128
0.1-0.2	1050
0.2-0.3	4036
0.3-0.4	9087
0.4-0.5	3689
0.5-0.6	8514
0.6-0.7	4114
0.7-0.8	260
0.8-0.85	10
0.85-0.9	2
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	0.8917	NPC328267
High Similarity	0.8584	NPC186469
Intermediate Similarity	0.8462	NPC26524
Intermediate Similarity	0.8333	NPC326801
Intermediate Similarity	0.832	NPC141739
Intermediate Similarity	0.832	NPC136112
Intermediate Similarity	0.8182	NPC231163
Intermediate Similarity	0.8182	NPC318591
Intermediate Similarity	0.8087	NPC42383
Intermediate Similarity	0.8034	NPC97811
Intermediate Similarity	0.8031	NPC320242
Intermediate Similarity	0.8016	NPC255253
Intermediate Similarity	0.7984	NPC263835
Intermediate Similarity	0.7876	NPC95755
Intermediate Similarity	0.784	NPC321133
Intermediate Similarity	0.7833	NPC21890
Intermediate Similarity	0.7795	NPC298486
Intermediate Similarity	0.7778	NPC475269
Intermediate Similarity	0.776	NPC256369
Intermediate Similarity	0.7734	NPC217277
Intermediate Similarity	0.7717	NPC211992
Intermediate Similarity	0.771	NPC283079
Intermediate Similarity	0.7669	NPC247018
Intermediate Similarity	0.7669	NPC307123
Intermediate Similarity	0.7669	NPC97870
Intermediate Similarity	0.7656	NPC471315
Intermediate Similarity	0.7656	NPC471314
Intermediate Similarity	0.7652	NPC471576
Intermediate Similarity	0.7638	NPC318357
Intermediate Similarity	0.7627	NPC470393
Intermediate Similarity	0.7619	NPC59561
Intermediate Similarity	0.7619	NPC172253
Intermediate Similarity	0.7619	NPC43275
Intermediate Similarity	0.7586	NPC316797
Intermediate Similarity	0.7565	NPC470161
Intermediate Similarity	0.7565	NPC313918
Intermediate Similarity	0.7563	NPC113457
Intermediate Similarity	0.7542	NPC108875
Intermediate Similarity	0.7542	NPC38079
Intermediate Similarity	0.7521	NPC474272
Intermediate Similarity	0.7521	NPC300166
Intermediate Similarity	0.7482	NPC323204
Intermediate Similarity	0.7479	NPC473855
Intermediate Similarity	0.7462	NPC211218
Intermediate Similarity	0.746	NPC120075
Intermediate Similarity	0.7458	NPC192596
Intermediate Similarity	0.7458	NPC12870
Intermediate Similarity	0.7458	NPC24327
Intermediate Similarity	0.7444	NPC471321
Intermediate Similarity	0.7444	NPC471306
Intermediate Similarity	0.744	NPC303370
Intermediate Similarity	0.7434	NPC321956
Intermediate Similarity	0.7419	NPC141003
Intermediate Similarity	0.7419	NPC35344
Intermediate Similarity	0.7405	NPC62101
Intermediate Similarity	0.7405	NPC95733
Intermediate Similarity	0.7398	NPC166837
Intermediate Similarity	0.7385	NPC150026
Intermediate Similarity	0.7385	NPC36016
Intermediate Similarity	0.7385	NPC188997
Intermediate Similarity	0.7385	NPC100099
Intermediate Similarity	0.7377	NPC24777
Intermediate Similarity	0.7373	NPC51633
Intermediate Similarity	0.7368	NPC172403
Intermediate Similarity	0.7364	NPC212559
Intermediate Similarity	0.7355	NPC194034
Intermediate Similarity	0.7348	NPC29477
Intermediate Similarity	0.7345	NPC71853
Intermediate Similarity	0.7328	NPC261992
Intermediate Similarity	0.7328	NPC38761
Intermediate Similarity	0.7328	NPC76465
Intermediate Similarity	0.7317	NPC2682
Intermediate Similarity	0.7317	NPC95977
Intermediate Similarity	0.7317	NPC475852
Intermediate Similarity	0.7308	NPC54972
Intermediate Similarity	0.7304	NPC471581
Intermediate Similarity	0.7302	NPC283169
Intermediate Similarity	0.7295	NPC75440
Intermediate Similarity	0.7295	NPC201959
Intermediate Similarity	0.7293	NPC218323
Intermediate Similarity	0.7287	NPC17388
Intermediate Similarity	0.7287	NPC53596
Intermediate Similarity	0.7287	NPC471308
Intermediate Similarity	0.7287	NPC160120
Intermediate Similarity	0.7287	NPC289330
Intermediate Similarity	0.7286	NPC212850
Intermediate Similarity	0.7286	NPC189724
Intermediate Similarity	0.7286	NPC83289
Intermediate Similarity	0.728	NPC90903
Intermediate Similarity	0.7279	NPC118419
Intermediate Similarity	0.7279	NPC203424
Intermediate Similarity	0.7279	NPC114124
Intermediate Similarity	0.7279	NPC206372
Intermediate Similarity	0.7273	NPC134195
Intermediate Similarity	0.7273	NPC256015
Intermediate Similarity	0.7273	NPC86502
Intermediate Similarity	0.7273	NPC197351
Intermediate Similarity	0.7273	NPC294156
Intermediate Similarity	0.7273	NPC246648
Intermediate Similarity	0.7273	NPC106914
Intermediate Similarity	0.7267	NPC22014
Intermediate Similarity	0.7266	NPC283616
Intermediate Similarity	0.726	NPC47672
Intermediate Similarity	0.7259	NPC262641
Intermediate Similarity	0.7257	NPC259134
Intermediate Similarity	0.7257	NPC177844
Intermediate Similarity	0.7257	NPC99886
Intermediate Similarity	0.7257	NPC8002
Intermediate Similarity	0.7254	NPC78530
Intermediate Similarity	0.725	NPC241224
Intermediate Similarity	0.7246	NPC237227
Intermediate Similarity	0.7244	NPC229147
Intermediate Similarity	0.7244	NPC54507
Intermediate Similarity	0.7244	NPC85292
Intermediate Similarity	0.7241	NPC76412
Intermediate Similarity	0.7236	NPC149545
Intermediate Similarity	0.7234	NPC204546
Intermediate Similarity	0.723	NPC2295
Intermediate Similarity	0.723	NPC233926
Intermediate Similarity	0.723	NPC156311
Intermediate Similarity	0.723	NPC477564
Intermediate Similarity	0.7227	NPC84325
Intermediate Similarity	0.7226	NPC160692
Intermediate Similarity	0.7222	NPC161696
Intermediate Similarity	0.7218	NPC102540
Intermediate Similarity	0.7218	NPC81641
Intermediate Similarity	0.7218	NPC103420
Intermediate Similarity	0.7218	NPC17809
Intermediate Similarity	0.7218	NPC285040
Intermediate Similarity	0.7218	NPC188022
Intermediate Similarity	0.7213	NPC151530
Intermediate Similarity	0.7213	NPC157473
Intermediate Similarity	0.7209	NPC295259
Intermediate Similarity	0.7209	NPC98748
Intermediate Similarity	0.7209	NPC32152
Intermediate Similarity	0.7203	NPC100870
Intermediate Similarity	0.72	NPC280760
Intermediate Similarity	0.72	NPC474920
Intermediate Similarity	0.7192	NPC207824
Intermediate Similarity	0.7192	NPC60538
Intermediate Similarity	0.7188	NPC323948
Intermediate Similarity	0.7188	NPC69261
Intermediate Similarity	0.7188	NPC33270
Intermediate Similarity	0.7188	NPC25648
Intermediate Similarity	0.7177	NPC106141
Intermediate Similarity	0.7177	NPC473809
Intermediate Similarity	0.7176	NPC475839
Intermediate Similarity	0.7165	NPC185541
Intermediate Similarity	0.7165	NPC301321
Intermediate Similarity	0.7165	NPC464
Intermediate Similarity	0.7165	NPC473718
Intermediate Similarity	0.7165	NPC10286
Intermediate Similarity	0.7165	NPC213
Intermediate Similarity	0.7165	NPC808
Intermediate Similarity	0.7164	NPC301713
Intermediate Similarity	0.7164	NPC283049
Intermediate Similarity	0.7164	NPC50315
Intermediate Similarity	0.7164	NPC276212
Intermediate Similarity	0.7164	NPC230479
Intermediate Similarity	0.7164	NPC26879
Intermediate Similarity	0.7154	NPC474131
Intermediate Similarity	0.7154	NPC93398
Intermediate Similarity	0.7154	NPC258979
Intermediate Similarity	0.7154	NPC232295
Intermediate Similarity	0.7154	NPC8283
Intermediate Similarity	0.7154	NPC146530
Intermediate Similarity	0.7153	NPC471953
Intermediate Similarity	0.7153	NPC474200
Intermediate Similarity	0.7143	NPC272463
Intermediate Similarity	0.7143	NPC165106
Intermediate Similarity	0.7143	NPC253429
Intermediate Similarity	0.7133	NPC170503
Intermediate Similarity	0.7133	NPC203784
Intermediate Similarity	0.7133	NPC126519
Intermediate Similarity	0.7132	NPC131118
Intermediate Similarity	0.7132	NPC74821
Intermediate Similarity	0.7132	NPC190514
Intermediate Similarity	0.7131	NPC176971
Intermediate Similarity	0.7131	NPC135464
Intermediate Similarity	0.7131	NPC30416
Intermediate Similarity	0.7131	NPC92623
Intermediate Similarity	0.7124	NPC124433
Intermediate Similarity	0.7124	NPC293871
Intermediate Similarity	0.7122	NPC11147
Intermediate Similarity	0.712	NPC266932
Intermediate Similarity	0.712	NPC470723
Intermediate Similarity	0.7117	NPC125306
Intermediate Similarity	0.7111	NPC149796
Intermediate Similarity	0.7111	NPC98745
Intermediate Similarity	0.7109	NPC312105
Intermediate Similarity	0.7109	NPC81067
Intermediate Similarity	0.7109	NPC9341
Intermediate Similarity	0.7109	NPC69539
Intermediate Similarity	0.7109	NPC150624
Intermediate Similarity	0.7107	NPC283546
Intermediate Similarity	0.7103	NPC473934
Intermediate Similarity	0.7101	NPC325568
Intermediate Similarity	0.7099	NPC83279
Intermediate Similarity	0.7099	NPC322569
Intermediate Similarity	0.7099	NPC131868

Drug Structure

NPD3049 OpenBabel08211702562D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007260
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.18
ALogP	-0.5688
MLogP	3.22
XLogP	6.481
HDA	1
HBD	1
Rotatable Bonds	9
TPSA	21.26
RO5 Violation	1