NPASS drugs

Drug Information

Drug ID:	NPD7018
Drug Name:	Idoxifene
Molecular Formula:	C28H30INO
Canonical SMILES:	CC/C(=C(c1ccc(cc1)I)/c1ccc(cc1)OCCN1CCCC1)/c1ccccc1
Standard InCHI:	InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
Standard InCHIKey:	JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7018

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	167
0.1-0.2	1121
0.2-0.3	4062
0.3-0.4	9021
0.4-0.5	3795
0.5-0.6	9211
0.6-0.7	3383
0.7-0.8	129
0.8-0.85	0
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	0.8952	NPC255253
Intermediate Similarity	0.7939	NPC328267
Intermediate Similarity	0.7868	NPC118419
Intermediate Similarity	0.7769	NPC263835
Intermediate Similarity	0.7769	NPC321133
Intermediate Similarity	0.7762	NPC247298
Intermediate Similarity	0.7698	NPC11147
Intermediate Similarity	0.7667	NPC316797
Intermediate Similarity	0.7655	NPC245974
Intermediate Similarity	0.7647	NPC313918
Intermediate Similarity	0.7642	NPC326801
Intermediate Similarity	0.7638	NPC26524
Intermediate Similarity	0.7606	NPC189724
Intermediate Similarity	0.7606	NPC83289
Intermediate Similarity	0.7606	NPC212850
Intermediate Similarity	0.7589	NPC193528
Intermediate Similarity	0.7557	NPC256369
Intermediate Similarity	0.7556	NPC320242
Intermediate Similarity	0.754	NPC95977
Intermediate Similarity	0.7537	NPC211218
Intermediate Similarity	0.7518	NPC283079
Intermediate Similarity	0.7438	NPC471576
Intermediate Similarity	0.7429	NPC325568
Intermediate Similarity	0.7424	NPC43275
Intermediate Similarity	0.7419	NPC470393
Intermediate Similarity	0.7372	NPC218323
Intermediate Similarity	0.7365	NPC253883
Intermediate Similarity	0.7365	NPC90844
Intermediate Similarity	0.7365	NPC95075
Intermediate Similarity	0.736	NPC113457
Intermediate Similarity	0.7357	NPC274732
Intermediate Similarity	0.7355	NPC95755
Intermediate Similarity	0.7353	NPC95733
Intermediate Similarity	0.7353	NPC62101
Intermediate Similarity	0.7339	NPC108875
Intermediate Similarity	0.7339	NPC38079
Intermediate Similarity	0.7323	NPC474272
Intermediate Similarity	0.7319	NPC172403
Intermediate Similarity	0.7317	NPC300166
Intermediate Similarity	0.7313	NPC318357
Intermediate Similarity	0.731	NPC204546
Intermediate Similarity	0.7299	NPC124776
Intermediate Similarity	0.7299	NPC141739
Intermediate Similarity	0.7299	NPC136112
Intermediate Similarity	0.7299	NPC29477
Intermediate Similarity	0.7293	NPC59561
Intermediate Similarity	0.7293	NPC172253
Intermediate Similarity	0.728	NPC42383
Intermediate Similarity	0.728	NPC473855
Intermediate Similarity	0.7279	NPC307020
Intermediate Similarity	0.7267	NPC219162
Intermediate Similarity	0.7258	NPC192596
Intermediate Similarity	0.7252	NPC303370
Intermediate Similarity	0.7244	NPC97811
Intermediate Similarity	0.7234	NPC471953
Intermediate Similarity	0.7234	NPC247018
Intermediate Similarity	0.7234	NPC307123
Intermediate Similarity	0.7234	NPC97870
Intermediate Similarity	0.723	NPC145304
Intermediate Similarity	0.7227	NPC321956
Intermediate Similarity	0.7226	NPC294156
Intermediate Similarity	0.7226	NPC256015
Intermediate Similarity	0.7222	NPC231163
Intermediate Similarity	0.7222	NPC318591
Intermediate Similarity	0.7209	NPC166837
Intermediate Similarity	0.7206	NPC150026
Intermediate Similarity	0.7203	NPC475828
Intermediate Similarity	0.7192	NPC470925
Intermediate Similarity	0.7177	NPC51633
Intermediate Similarity	0.7153	NPC106606
Intermediate Similarity	0.7153	NPC167944
Intermediate Similarity	0.7153	NPC231884
Intermediate Similarity	0.7153	NPC42793
Intermediate Similarity	0.7143	NPC475269
Intermediate Similarity	0.7143	NPC71853
Intermediate Similarity	0.7143	NPC25648
Intermediate Similarity	0.7134	NPC254700
Intermediate Similarity	0.7132	NPC475852
Intermediate Similarity	0.7124	NPC26601
Intermediate Similarity	0.7123	NPC314682
Intermediate Similarity	0.7109	NPC75440
Intermediate Similarity	0.7109	NPC201959
Intermediate Similarity	0.7107	NPC471581
Intermediate Similarity	0.7089	NPC233650
Intermediate Similarity	0.7086	NPC130941
Intermediate Similarity	0.708	NPC100099
Intermediate Similarity	0.708	NPC471314
Intermediate Similarity	0.708	NPC36016
Intermediate Similarity	0.708	NPC471315
Intermediate Similarity	0.7075	NPC213206
Intermediate Similarity	0.7075	NPC474915
Intermediate Similarity	0.7075	NPC328750
Intermediate Similarity	0.7075	NPC188163
Intermediate Similarity	0.7073	NPC470161
Intermediate Similarity	0.7068	NPC33900
Intermediate Similarity	0.7063	NPC266425
Intermediate Similarity	0.7063	NPC241224
Intermediate Similarity	0.7059	NPC8002
Intermediate Similarity	0.7059	NPC177844
Intermediate Similarity	0.7059	NPC259134
Intermediate Similarity	0.7059	NPC99886
Intermediate Similarity	0.705	NPC81641
Intermediate Similarity	0.705	NPC110131
Intermediate Similarity	0.7044	NPC134858
Intermediate Similarity	0.7039	NPC211296
Intermediate Similarity	0.7034	NPC307682
Intermediate Similarity	0.7032	NPC76079
Intermediate Similarity	0.7031	NPC186469
Intermediate Similarity	0.7031	NPC151530
Intermediate Similarity	0.7031	NPC157473
Intermediate Similarity	0.7029	NPC38761
Intermediate Similarity	0.7029	NPC76465
Intermediate Similarity	0.702	NPC144863
Intermediate Similarity	0.7016	NPC100870
Intermediate Similarity	0.7015	NPC323948
Intermediate Similarity	0.7014	NPC29650
Intermediate Similarity	0.7013	NPC203424
Intermediate Similarity	0.7013	NPC206372
Intermediate Similarity	0.7007	NPC126935
Intermediate Similarity	0.7007	NPC57268
Intermediate Similarity	0.7007	NPC65933
Intermediate Similarity	0.7007	NPC54972
Intermediate Similarity	0.7007	NPC312713
Intermediate Similarity	0.7007	NPC216929
Intermediate Similarity	0.7007	NPC172676
Intermediate Similarity	0.7006	NPC329640
Intermediate Similarity	0.7	NPC17837
Intermediate Similarity	0.7	NPC313414
Intermediate Similarity	0.7	NPC304630
Intermediate Similarity	0.7	NPC301713
Remote Similarity	0.6993	NPC470392
Remote Similarity	0.6992	NPC47194
Remote Similarity	0.6987	NPC247639
Remote Similarity	0.6987	NPC180756
Remote Similarity	0.6987	NPC25084
Remote Similarity	0.6987	NPC323443
Remote Similarity	0.6986	NPC248505
Remote Similarity	0.6986	NPC95366
Remote Similarity	0.6985	NPC103916
Remote Similarity	0.6978	NPC86502
Remote Similarity	0.6978	NPC106914
Remote Similarity	0.6978	NPC246648
Remote Similarity	0.6978	NPC134195
Remote Similarity	0.6978	NPC197351
Remote Similarity	0.6977	NPC146530
Remote Similarity	0.6974	NPC214239
Remote Similarity	0.6974	NPC475959
Remote Similarity	0.697	NPC141003
Remote Similarity	0.697	NPC123175
Remote Similarity	0.697	NPC165106
Remote Similarity	0.697	NPC35344
Remote Similarity	0.697	NPC176730
Remote Similarity	0.6966	NPC138365
Remote Similarity	0.6957	NPC210140
Remote Similarity	0.6957	NPC298486
Remote Similarity	0.6957	NPC150879
Remote Similarity	0.6954	NPC296085
Remote Similarity	0.6953	NPC135464
Remote Similarity	0.6953	NPC92623
Remote Similarity	0.6953	NPC176971
Remote Similarity	0.695	NPC98745
Remote Similarity	0.6947	NPC266932
Remote Similarity	0.694	NPC81067
Remote Similarity	0.694	NPC9341
Remote Similarity	0.6934	NPC83279
Remote Similarity	0.6929	NPC285040
Remote Similarity	0.6929	NPC188022
Remote Similarity	0.6929	NPC102540
Remote Similarity	0.6929	NPC103420
Remote Similarity	0.6929	NPC17809
Remote Similarity	0.6929	NPC283546
Remote Similarity	0.6928	NPC92541
Remote Similarity	0.6923	NPC306045
Remote Similarity	0.6923	NPC244112
Remote Similarity	0.6923	NPC265211
Remote Similarity	0.6918	NPC93783
Remote Similarity	0.6918	NPC145446
Remote Similarity	0.6918	NPC137172
Remote Similarity	0.6912	NPC163036
Remote Similarity	0.6912	NPC295259
Remote Similarity	0.6908	NPC277857
Remote Similarity	0.6908	NPC115144
Remote Similarity	0.6906	NPC317769
Remote Similarity	0.6906	NPC31344
Remote Similarity	0.6906	NPC217277
Remote Similarity	0.6905	NPC307425
Remote Similarity	0.6901	NPC47283
Remote Similarity	0.6901	NPC39064
Remote Similarity	0.6899	NPC258171
Remote Similarity	0.6894	NPC474858
Remote Similarity	0.6887	NPC189908
Remote Similarity	0.6887	NPC185838
Remote Similarity	0.6887	NPC130926
Remote Similarity	0.6887	NPC9373
Remote Similarity	0.6884	NPC290451
Remote Similarity	0.6884	NPC127389
Remote Similarity	0.6883	NPC47672
Remote Similarity	0.6879	NPC26879
Remote Similarity	0.6879	NPC283049
Remote Similarity	0.6879	NPC276212

Drug Structure

NPD7018 OpenBabel08211711352D 31 34 0 0 0 0 0 0 0 0999 V2000 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 2 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 26 1 0 0 0 0 18 30 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003429
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	523.14
ALogP	1.1331
MLogP	4.21
XLogP	10.841
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	12.47
RO5 Violation	1