NPASS drugs

Drug Information

Drug ID:	NPD7037
Drug Name:	Lasofoxifene
Molecular Formula:	C28H31NO2
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
Standard InCHI:	InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
Standard InCHIKey:	GXESHMAMLJKROZ-IAPPQJPRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7037

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	151
0.1-0.2	1076
0.2-0.3	2437
0.3-0.4	8831
0.4-0.5	4342
0.5-0.6	7213
0.6-0.7	6085
0.7-0.8	754
0.8-0.85	1
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	0.8092	NPC26601
Intermediate Similarity	0.7975	NPC134858
Intermediate Similarity	0.7971	NPC255253
Intermediate Similarity	0.7941	NPC103916
Intermediate Similarity	0.7931	NPC11727
Intermediate Similarity	0.7931	NPC15109
Intermediate Similarity	0.7911	NPC233650
Intermediate Similarity	0.7877	NPC193528
Intermediate Similarity	0.7875	NPC210140
Intermediate Similarity	0.7847	NPC325568
Intermediate Similarity	0.781	NPC321133
Intermediate Similarity	0.7808	NPC125579
Intermediate Similarity	0.7764	NPC150879
Intermediate Similarity	0.7763	NPC253883
Intermediate Similarity	0.7763	NPC90844
Intermediate Similarity	0.7763	NPC95075
Intermediate Similarity	0.7755	NPC141717
Intermediate Similarity	0.773	NPC28476
Intermediate Similarity	0.773	NPC133407
Intermediate Similarity	0.7724	NPC189482
Intermediate Similarity	0.7718	NPC174787
Intermediate Similarity	0.7718	NPC213607
Intermediate Similarity	0.7718	NPC182509
Intermediate Similarity	0.7707	NPC186063
Intermediate Similarity	0.7662	NPC219162
Intermediate Similarity	0.7655	NPC153019
Intermediate Similarity	0.7643	NPC30462
Intermediate Similarity	0.7643	NPC150026
Intermediate Similarity	0.7639	NPC126859
Intermediate Similarity	0.7639	NPC259665
Intermediate Similarity	0.7639	NPC89769
Intermediate Similarity	0.7619	NPC141023
Intermediate Similarity	0.7619	NPC471942
Intermediate Similarity	0.7616	NPC186033
Intermediate Similarity	0.7606	NPC266705
Intermediate Similarity	0.7606	NPC228771
Intermediate Similarity	0.7606	NPC29008
Intermediate Similarity	0.7603	NPC73656
Intermediate Similarity	0.7586	NPC196193
Intermediate Similarity	0.7582	NPC245974
Intermediate Similarity	0.7569	NPC47288
Intermediate Similarity	0.7569	NPC307050
Intermediate Similarity	0.7569	NPC124802
Intermediate Similarity	0.7569	NPC277458
Intermediate Similarity	0.7566	NPC163508
Intermediate Similarity	0.7566	NPC173203
Intermediate Similarity	0.7566	NPC247298
Intermediate Similarity	0.7552	NPC304630
Intermediate Similarity	0.7552	NPC17837
Intermediate Similarity	0.7551	NPC469610
Intermediate Similarity	0.7551	NPC211352
Intermediate Similarity	0.7535	NPC248557
Intermediate Similarity	0.7534	NPC118419
Intermediate Similarity	0.7534	NPC8899
Intermediate Similarity	0.7534	NPC282508
Intermediate Similarity	0.7531	NPC169743
Intermediate Similarity	0.7517	NPC471519
Intermediate Similarity	0.7517	NPC318591
Intermediate Similarity	0.7517	NPC231163
Intermediate Similarity	0.7517	NPC471518
Intermediate Similarity	0.7516	NPC304894
Intermediate Similarity	0.7516	NPC145304
Intermediate Similarity	0.7516	NPC15659
Intermediate Similarity	0.7516	NPC185838
Intermediate Similarity	0.75	NPC473107
Intermediate Similarity	0.75	NPC129176
Intermediate Similarity	0.75	NPC221864
Intermediate Similarity	0.7485	NPC42549
Intermediate Similarity	0.7485	NPC256012
Intermediate Similarity	0.7485	NPC268503
Intermediate Similarity	0.7485	NPC124657
Intermediate Similarity	0.7485	NPC250846
Intermediate Similarity	0.7485	NPC240841
Intermediate Similarity	0.7485	NPC317272
Intermediate Similarity	0.7484	NPC112819
Intermediate Similarity	0.7484	NPC111134
Intermediate Similarity	0.7484	NPC6702
Intermediate Similarity	0.7484	NPC130941
Intermediate Similarity	0.7484	NPC133209
Intermediate Similarity	0.7483	NPC470925
Intermediate Similarity	0.7483	NPC9067
Intermediate Similarity	0.7483	NPC81641
Intermediate Similarity	0.7483	NPC289624
Intermediate Similarity	0.7483	NPC27578
Intermediate Similarity	0.7483	NPC227002
Intermediate Similarity	0.7483	NPC469611
Intermediate Similarity	0.7468	NPC149633
Intermediate Similarity	0.7466	NPC254000
Intermediate Similarity	0.7465	NPC31344
Intermediate Similarity	0.7465	NPC317769
Intermediate Similarity	0.7464	NPC25648
Intermediate Similarity	0.7453	NPC235143
Intermediate Similarity	0.7453	NPC119649
Intermediate Similarity	0.7453	NPC271388
Intermediate Similarity	0.7453	NPC230956
Intermediate Similarity	0.7453	NPC205255
Intermediate Similarity	0.7452	NPC218801
Intermediate Similarity	0.7444	NPC201959
Intermediate Similarity	0.7444	NPC75440
Intermediate Similarity	0.7444	NPC11554
Intermediate Similarity	0.7438	NPC79328
Intermediate Similarity	0.7434	NPC470372
Intermediate Similarity	0.7431	NPC156854
Intermediate Similarity	0.7431	NPC134431
Intermediate Similarity	0.7431	NPC170485
Intermediate Similarity	0.7429	NPC263835
Intermediate Similarity	0.7421	NPC76079
Intermediate Similarity	0.7419	NPC321505
Intermediate Similarity	0.7419	NPC179825
Intermediate Similarity	0.7419	NPC14468
Intermediate Similarity	0.7419	NPC71686
Intermediate Similarity	0.7419	NPC176804
Intermediate Similarity	0.7419	NPC191376
Intermediate Similarity	0.7419	NPC476151
Intermediate Similarity	0.7419	NPC144863
Intermediate Similarity	0.7417	NPC212850
Intermediate Similarity	0.7417	NPC189724
Intermediate Similarity	0.7417	NPC260842
Intermediate Similarity	0.7417	NPC24635
Intermediate Similarity	0.7417	NPC83289
Intermediate Similarity	0.7415	NPC473309
Intermediate Similarity	0.7413	NPC61685
Intermediate Similarity	0.7407	NPC60186
Intermediate Similarity	0.7407	NPC80759
Intermediate Similarity	0.7407	NPC79402
Intermediate Similarity	0.74	NPC77861
Intermediate Similarity	0.7397	NPC96719
Intermediate Similarity	0.7397	NPC222108
Intermediate Similarity	0.7394	NPC152946
Intermediate Similarity	0.7391	NPC33900
Intermediate Similarity	0.7389	NPC122980
Intermediate Similarity	0.7389	NPC148516
Intermediate Similarity	0.7389	NPC177172
Intermediate Similarity	0.7389	NPC180605
Intermediate Similarity	0.7389	NPC107862
Intermediate Similarity	0.7383	NPC11147
Intermediate Similarity	0.7379	NPC268763
Intermediate Similarity	0.7379	NPC66177
Intermediate Similarity	0.7379	NPC186889
Intermediate Similarity	0.7379	NPC8305
Intermediate Similarity	0.7378	NPC90984
Intermediate Similarity	0.7372	NPC24233
Intermediate Similarity	0.7372	NPC135538
Intermediate Similarity	0.7372	NPC237546
Intermediate Similarity	0.7372	NPC476571
Intermediate Similarity	0.7372	NPC242774
Intermediate Similarity	0.7372	NPC428
Intermediate Similarity	0.7372	NPC224921
Intermediate Similarity	0.7372	NPC246587
Intermediate Similarity	0.7372	NPC231712
Intermediate Similarity	0.7372	NPC147390
Intermediate Similarity	0.7368	NPC55793
Intermediate Similarity	0.7368	NPC221134
Intermediate Similarity	0.7365	NPC85595
Intermediate Similarity	0.7361	NPC76119
Intermediate Similarity	0.7361	NPC4286
Intermediate Similarity	0.7361	NPC113495
Intermediate Similarity	0.7358	NPC473018
Intermediate Similarity	0.7358	NPC120633
Intermediate Similarity	0.7347	NPC249425
Intermediate Similarity	0.7346	NPC166014
Intermediate Similarity	0.7346	NPC27410
Intermediate Similarity	0.7343	NPC261992
Intermediate Similarity	0.7343	NPC307020
Intermediate Similarity	0.7342	NPC52475
Intermediate Similarity	0.7333	NPC298979
Intermediate Similarity	0.7333	NPC93783
Intermediate Similarity	0.7333	NPC258780
Intermediate Similarity	0.7333	NPC37410
Intermediate Similarity	0.7329	NPC215300
Intermediate Similarity	0.7325	NPC211296
Intermediate Similarity	0.7325	NPC329836
Intermediate Similarity	0.7325	NPC92541
Intermediate Similarity	0.7325	NPC477565
Intermediate Similarity	0.7325	NPC103379
Intermediate Similarity	0.7324	NPC127389
Intermediate Similarity	0.7324	NPC290451
Intermediate Similarity	0.732	NPC29599
Intermediate Similarity	0.7315	NPC138940
Intermediate Similarity	0.7312	NPC244112
Intermediate Similarity	0.731	NPC218323
Intermediate Similarity	0.7305	NPC260832
Intermediate Similarity	0.7305	NPC135467
Intermediate Similarity	0.7303	NPC55947
Intermediate Similarity	0.7299	NPC35344
Intermediate Similarity	0.7299	NPC123175
Intermediate Similarity	0.7299	NPC176730
Intermediate Similarity	0.7299	NPC141003
Intermediate Similarity	0.7297	NPC118114
Intermediate Similarity	0.7297	NPC164574
Intermediate Similarity	0.7297	NPC196765
Intermediate Similarity	0.7297	NPC471517
Intermediate Similarity	0.7297	NPC206224
Intermediate Similarity	0.7297	NPC472590
Intermediate Similarity	0.7297	NPC12875
Intermediate Similarity	0.7297	NPC207892
Intermediate Similarity	0.7297	NPC228369
Intermediate Similarity	0.7297	NPC150011
Intermediate Similarity	0.7297	NPC17343
Intermediate Similarity	0.7297	NPC280653

Drug Structure

NPD7037 OpenBabel08211711352D 32 36 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 0.2976 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 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.7321 2.0000 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 -1.7321 -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 6.9757 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -0.8660 -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 0.8660 0.5000 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 0.0000 -3.0000 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 2 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 21 1 6 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 28 22 1 6 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001445; DCL000488
DrugBank	DB06202
ChEMBL	CHEMBL328190
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04672
PubChem CID	216416
ChEBI
CAS Number	180916-16-9

Drug Properties

Molecular Weight	413.24
ALogP	-0.8486
MLogP	4.21
XLogP	9.178
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	32.7
RO5 Violation	1