NPASS drugs

Drug Information

Drug ID:	NPD6179
Drug Name:	panomifene
Molecular Formula:	C25H24F3NO2
Canonical SMILES:	OCCNCCOc1ccc(cc1)/C(=C(/C(F)(F)F)c1ccccc1)/c1ccccc1
Standard InCHI:	InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2/b24-23+
Standard InCHIKey:	MHXVDXXARZCVRK-WCWDXBQESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6179

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	116
0.1-0.2	1041
0.2-0.3	3738
0.3-0.4	9615
0.4-0.5	3728
0.5-0.6	8905
0.6-0.7	3623
0.7-0.8	119
0.8-0.85	4
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	0.8594	NPC328267
Intermediate Similarity	0.845	NPC255253
Intermediate Similarity	0.8321	NPC320242
Intermediate Similarity	0.8045	NPC141739
Intermediate Similarity	0.8045	NPC136112
Intermediate Similarity	0.7956	NPC247018
Intermediate Similarity	0.7956	NPC307123
Intermediate Similarity	0.7956	NPC97870
Intermediate Similarity	0.7929	NPC231163
Intermediate Similarity	0.7929	NPC318591
Intermediate Similarity	0.7734	NPC26524
Intermediate Similarity	0.7727	NPC263835
Intermediate Similarity	0.7661	NPC470393
Intermediate Similarity	0.7652	NPC256369
Intermediate Similarity	0.7581	NPC108875
Intermediate Similarity	0.7581	NPC38079
Intermediate Similarity	0.7559	NPC474272
Intermediate Similarity	0.7537	NPC318357
Intermediate Similarity	0.7517	NPC204546
Intermediate Similarity	0.75	NPC211218
Intermediate Similarity	0.75	NPC245974
Intermediate Similarity	0.75	NPC192596
Intermediate Similarity	0.7483	NPC247298
Intermediate Similarity	0.7463	NPC321133
Intermediate Similarity	0.746	NPC326801
Intermediate Similarity	0.746	NPC113457
Intermediate Similarity	0.7445	NPC95733
Intermediate Similarity	0.7445	NPC62101
Intermediate Similarity	0.7419	NPC51633
Intermediate Similarity	0.7391	NPC29477
Intermediate Similarity	0.7388	NPC43275
Intermediate Similarity	0.7381	NPC42383
Intermediate Similarity	0.7348	NPC303370
Intermediate Similarity	0.7344	NPC97811
Intermediate Similarity	0.7329	NPC212850
Intermediate Similarity	0.7329	NPC83289
Intermediate Similarity	0.7329	NPC189724
Intermediate Similarity	0.7308	NPC166837
Intermediate Similarity	0.7258	NPC100870
Intermediate Similarity	0.7244	NPC8302
Intermediate Similarity	0.7239	NPC323948
Intermediate Similarity	0.7226	NPC290451
Intermediate Similarity	0.7226	NPC54972
Intermediate Similarity	0.7226	NPC127389
Intermediate Similarity	0.7218	NPC213
Intermediate Similarity	0.7218	NPC10286
Intermediate Similarity	0.7209	NPC201959
Intermediate Similarity	0.7209	NPC146530
Intermediate Similarity	0.7209	NPC75440
Intermediate Similarity	0.7208	NPC203424
Intermediate Similarity	0.7208	NPC206372
Intermediate Similarity	0.7203	NPC471953
Intermediate Similarity	0.72	NPC316797
Intermediate Similarity	0.7188	NPC135464
Intermediate Similarity	0.7188	NPC92623
Intermediate Similarity	0.7177	NPC313918
Intermediate Similarity	0.7176	NPC266932
Intermediate Similarity	0.7174	NPC298486
Intermediate Similarity	0.7174	NPC100099
Intermediate Similarity	0.7174	NPC36016
Intermediate Similarity	0.7161	NPC233926
Intermediate Similarity	0.7154	NPC265211
Intermediate Similarity	0.7154	NPC306045
Intermediate Similarity	0.7143	NPC300166
Intermediate Similarity	0.7132	NPC59561
Intermediate Similarity	0.7132	NPC186469
Intermediate Similarity	0.7132	NPC295259
Intermediate Similarity	0.7132	NPC172253
Intermediate Similarity	0.7132	NPC163036
Intermediate Similarity	0.7122	NPC38761
Intermediate Similarity	0.7122	NPC76465
Intermediate Similarity	0.7122	NPC307020
Intermediate Similarity	0.7121	NPC290353
Intermediate Similarity	0.7121	NPC153795
Intermediate Similarity	0.7121	NPC42911
Intermediate Similarity	0.712	NPC471576
Intermediate Similarity	0.7109	NPC473855
Intermediate Similarity	0.7109	NPC233396
Intermediate Similarity	0.7109	NPC154899
Intermediate Similarity	0.7099	NPC95977
Intermediate Similarity	0.7092	NPC276212
Intermediate Similarity	0.7092	NPC17837
Intermediate Similarity	0.7092	NPC218323
Intermediate Similarity	0.7092	NPC304630
Intermediate Similarity	0.709	NPC51345
Intermediate Similarity	0.7083	NPC274732
Intermediate Similarity	0.708	NPC258979
Intermediate Similarity	0.708	NPC8283
Intermediate Similarity	0.708	NPC103916
Intermediate Similarity	0.708	NPC93398
Intermediate Similarity	0.708	NPC41801
Intermediate Similarity	0.7078	NPC47672
Intermediate Similarity	0.7071	NPC134195
Intermediate Similarity	0.7071	NPC197351
Intermediate Similarity	0.7071	NPC86502
Intermediate Similarity	0.7071	NPC246648
Intermediate Similarity	0.7071	NPC106914
Intermediate Similarity	0.7068	NPC141003
Intermediate Similarity	0.7068	NPC35344
Intermediate Similarity	0.7067	NPC78530
Intermediate Similarity	0.7059	NPC474040
Intermediate Similarity	0.7059	NPC74821
Intermediate Similarity	0.7059	NPC474214
Intermediate Similarity	0.705	NPC471314
Intermediate Similarity	0.705	NPC471315
Intermediate Similarity	0.705	NPC150026
Intermediate Similarity	0.705	NPC71090
Intermediate Similarity	0.7047	NPC323204
Intermediate Similarity	0.7029	NPC83279
Intermediate Similarity	0.7023	NPC290566
Intermediate Similarity	0.7023	NPC145638
Intermediate Similarity	0.7021	NPC81641
Intermediate Similarity	0.7021	NPC102540
Intermediate Similarity	0.7021	NPC103420
Intermediate Similarity	0.7021	NPC285040
Intermediate Similarity	0.7021	NPC188022
Intermediate Similarity	0.7021	NPC133407
Intermediate Similarity	0.7021	NPC17809
Intermediate Similarity	0.7021	NPC28476
Intermediate Similarity	0.7015	NPC161696
Intermediate Similarity	0.7013	NPC207824
Intermediate Similarity	0.7013	NPC60538
Intermediate Similarity	0.7007	NPC474320
Intermediate Similarity	0.7	NPC217277
Remote Similarity	0.6993	NPC283079
Remote Similarity	0.6993	NPC274717
Remote Similarity	0.6992	NPC165646
Remote Similarity	0.6985	NPC86947
Remote Similarity	0.6985	NPC120075
Remote Similarity	0.6984	NPC78119
Remote Similarity	0.6984	NPC132078
Remote Similarity	0.6984	NPC216468
Remote Similarity	0.6984	NPC51333
Remote Similarity	0.6978	NPC193364
Remote Similarity	0.6977	NPC475269
Remote Similarity	0.6972	NPC283049
Remote Similarity	0.6972	NPC50315
Remote Similarity	0.6972	NPC230479
Remote Similarity	0.6972	NPC134431
Remote Similarity	0.6972	NPC26879
Remote Similarity	0.6972	NPC156854
Remote Similarity	0.6972	NPC301713
Remote Similarity	0.697	NPC46844
Remote Similarity	0.697	NPC475852
Remote Similarity	0.6966	NPC470392
Remote Similarity	0.6966	NPC118419
Remote Similarity	0.6959	NPC193528
Remote Similarity	0.6954	NPC178466
Remote Similarity	0.6954	NPC63628
Remote Similarity	0.6953	NPC305205
Remote Similarity	0.695	NPC94276
Remote Similarity	0.695	NPC109822
Remote Similarity	0.695	NPC48990
Remote Similarity	0.695	NPC114901
Remote Similarity	0.695	NPC293701
Remote Similarity	0.6948	NPC470935
Remote Similarity	0.6948	NPC76412
Remote Similarity	0.6948	NPC471032
Remote Similarity	0.6943	NPC156311
Remote Similarity	0.6939	NPC237227
Remote Similarity	0.6939	NPC184269
Remote Similarity	0.6929	NPC188997
Remote Similarity	0.6929	NPC213730
Remote Similarity	0.6923	NPC149796
Remote Similarity	0.6923	NPC277669
Remote Similarity	0.6923	NPC76213
Remote Similarity	0.6918	NPC79328
Remote Similarity	0.6917	NPC55300
Remote Similarity	0.6917	NPC21890
Remote Similarity	0.6913	NPC328137
Remote Similarity	0.6913	NPC241086
Remote Similarity	0.6913	NPC318984
Remote Similarity	0.6913	NPC318028
Remote Similarity	0.6913	NPC259800
Remote Similarity	0.6913	NPC282087
Remote Similarity	0.6913	NPC317741
Remote Similarity	0.6912	NPC258992
Remote Similarity	0.6912	NPC229147
Remote Similarity	0.6912	NPC85292
Remote Similarity	0.6912	NPC473556
Remote Similarity	0.6912	NPC301651
Remote Similarity	0.6912	NPC54507
Remote Similarity	0.6911	NPC321956
Remote Similarity	0.6906	NPC207613
Remote Similarity	0.6905	NPC95755
Remote Similarity	0.6901	NPC278552
Remote Similarity	0.6901	NPC194519
Remote Similarity	0.6901	NPC167571
Remote Similarity	0.6901	NPC207179
Remote Similarity	0.6899	NPC474603
Remote Similarity	0.6899	NPC12987
Remote Similarity	0.6899	NPC150670
Remote Similarity	0.6897	NPC326599
Remote Similarity	0.6897	NPC329595
Remote Similarity	0.6894	NPC24777
Remote Similarity	0.6892	NPC93783
Remote Similarity	0.6889	NPC235250
Remote Similarity	0.6884	NPC264976
Remote Similarity	0.6883	NPC115144
Remote Similarity	0.6883	NPC277857

Drug Structure

NPD6179 OpenBabel08211709092D 33 35 0 0 0 0 0 0 0 0999 V2000 2.5981 -4.5000 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 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 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 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -3.5000 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 -1.7321 -3.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 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 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.18
ALogP	0.1863
MLogP	3.55
XLogP	9.199
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	41.49
RO5 Violation	1