NPASS drugs

Drug Information

Drug ID:	NPD7265
Drug Name:	miproxifene
Molecular Formula:	C29H36NO5P
Canonical SMILES:	CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C
Standard InCHI:	InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/b29-28+
Standard InCHIKey:	QZUHFMXJZOUZFI-ZQHSETAFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7265

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	134
0.1-0.2	1076
0.2-0.3	2901
0.3-0.4	9943
0.4-0.5	3544
0.5-0.6	8815
0.6-0.7	4341
0.7-0.8	135
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	0.8462	NPC255253
Intermediate Similarity	0.7862	NPC247298
Intermediate Similarity	0.7755	NPC245974
Intermediate Similarity	0.7744	NPC321133
Intermediate Similarity	0.7708	NPC83289
Intermediate Similarity	0.7708	NPC212850
Intermediate Similarity	0.7708	NPC189724
Intermediate Similarity	0.7612	NPC263835
Intermediate Similarity	0.7537	NPC256369
Intermediate Similarity	0.748	NPC326801
Intermediate Similarity	0.7465	NPC274732
Intermediate Similarity	0.7465	NPC471953
Intermediate Similarity	0.7445	NPC188997
Intermediate Similarity	0.7442	NPC474272
Intermediate Similarity	0.7402	NPC470393
Intermediate Similarity	0.7391	NPC328267
Intermediate Similarity	0.7391	NPC211218
Intermediate Similarity	0.7391	NPC261992
Intermediate Similarity	0.7388	NPC25648
Intermediate Similarity	0.7364	NPC201959
Intermediate Similarity	0.7361	NPC469610
Intermediate Similarity	0.736	NPC316797
Intermediate Similarity	0.7353	NPC103916
Intermediate Similarity	0.7344	NPC113457
Intermediate Similarity	0.7343	NPC8899
Intermediate Similarity	0.7343	NPC472590
Intermediate Similarity	0.7339	NPC313918
Intermediate Similarity	0.7328	NPC166837
Intermediate Similarity	0.7323	NPC38079
Intermediate Similarity	0.7323	NPC108875
Intermediate Similarity	0.7313	NPC9341
Intermediate Similarity	0.7313	NPC81067
Intermediate Similarity	0.7302	NPC300166
Intermediate Similarity	0.7292	NPC469611
Intermediate Similarity	0.7286	NPC320242
Intermediate Similarity	0.7279	NPC43275
Intermediate Similarity	0.7279	NPC59561
Intermediate Similarity	0.7279	NPC172253
Intermediate Similarity	0.7244	NPC192596
Intermediate Similarity	0.7239	NPC47194
Intermediate Similarity	0.7239	NPC303370
Intermediate Similarity	0.7234	NPC283049
Intermediate Similarity	0.7234	NPC50315
Intermediate Similarity	0.7234	NPC26879
Intermediate Similarity	0.7234	NPC230479
Intermediate Similarity	0.7222	NPC474200
Intermediate Similarity	0.7218	NPC165106
Intermediate Similarity	0.7218	NPC26524
Intermediate Similarity	0.7214	NPC256015
Intermediate Similarity	0.7214	NPC62101
Intermediate Similarity	0.7214	NPC294156
Intermediate Similarity	0.7214	NPC95733
Intermediate Similarity	0.7206	NPC474040
Intermediate Similarity	0.7203	NPC93962
Intermediate Similarity	0.7194	NPC150026
Intermediate Similarity	0.7172	NPC325568
Intermediate Similarity	0.7172	NPC189482
Intermediate Similarity	0.7165	NPC51633
Intermediate Similarity	0.7163	NPC29477
Intermediate Similarity	0.7153	NPC249425
Intermediate Similarity	0.7143	NPC93783
Intermediate Similarity	0.7143	NPC231884
Intermediate Similarity	0.7143	NPC42793
Intermediate Similarity	0.7143	NPC38761
Intermediate Similarity	0.7143	NPC471576
Intermediate Similarity	0.7143	NPC167944
Intermediate Similarity	0.7143	NPC76465
Intermediate Similarity	0.7133	NPC38664
Intermediate Similarity	0.7133	NPC53986
Intermediate Similarity	0.7133	NPC283079
Intermediate Similarity	0.7132	NPC323948
Intermediate Similarity	0.7132	NPC473855
Intermediate Similarity	0.7122	NPC475839
Intermediate Similarity	0.7122	NPC54972
Intermediate Similarity	0.7121	NPC95977
Intermediate Similarity	0.7113	NPC17837
Intermediate Similarity	0.7113	NPC304630
Intermediate Similarity	0.7111	NPC475815
Intermediate Similarity	0.7111	NPC473264
Intermediate Similarity	0.7103	NPC471517
Intermediate Similarity	0.7099	NPC75440
Intermediate Similarity	0.7095	NPC141717
Intermediate Similarity	0.7095	NPC231163
Intermediate Similarity	0.7095	NPC318591
Intermediate Similarity	0.7095	NPC77861
Intermediate Similarity	0.7095	NPC471522
Intermediate Similarity	0.709	NPC141003
Intermediate Similarity	0.709	NPC35344
Intermediate Similarity	0.7075	NPC141023
Intermediate Similarity	0.7075	NPC476617
Intermediate Similarity	0.7075	NPC184269
Intermediate Similarity	0.7075	NPC476615
Intermediate Similarity	0.7075	NPC476616
Intermediate Similarity	0.7071	NPC36016
Intermediate Similarity	0.7071	NPC152946
Intermediate Similarity	0.7071	NPC100099
Intermediate Similarity	0.7059	NPC312105
Intermediate Similarity	0.7059	NPC33900
Intermediate Similarity	0.705	NPC212559
Intermediate Similarity	0.705	NPC83279
Intermediate Similarity	0.7047	NPC470307
Intermediate Similarity	0.7047	NPC470308
Intermediate Similarity	0.7042	NPC102540
Intermediate Similarity	0.7042	NPC103420
Intermediate Similarity	0.7042	NPC285040
Intermediate Similarity	0.7042	NPC228771
Intermediate Similarity	0.7042	NPC141739
Intermediate Similarity	0.7042	NPC266705
Intermediate Similarity	0.7042	NPC17809
Intermediate Similarity	0.7042	NPC81641
Intermediate Similarity	0.7042	NPC29008
Intermediate Similarity	0.7042	NPC28476
Intermediate Similarity	0.7042	NPC133407
Intermediate Similarity	0.7042	NPC188022
Intermediate Similarity	0.7042	NPC136112
Intermediate Similarity	0.7029	NPC474320
Intermediate Similarity	0.7029	NPC163036
Intermediate Similarity	0.7021	NPC307020
Intermediate Similarity	0.7021	NPC470887
Intermediate Similarity	0.7021	NPC317769
Intermediate Similarity	0.7021	NPC31344
Intermediate Similarity	0.7014	NPC277458
Intermediate Similarity	0.7014	NPC47283
Intermediate Similarity	0.7014	NPC307050
Intermediate Similarity	0.7014	NPC39064
Intermediate Similarity	0.7008	NPC100870
Intermediate Similarity	0.7007	NPC211352
Intermediate Similarity	0.7	NPC126935
Intermediate Similarity	0.7	NPC172676
Intermediate Similarity	0.7	NPC312713
Intermediate Similarity	0.7	NPC57268
Intermediate Similarity	0.7	NPC260842
Intermediate Similarity	0.7	NPC193364
Intermediate Similarity	0.7	NPC65933
Intermediate Similarity	0.7	NPC216929
Intermediate Similarity	0.7	NPC24635
Remote Similarity	0.6993	NPC145304
Remote Similarity	0.6993	NPC218323
Remote Similarity	0.6993	NPC276212
Remote Similarity	0.6992	NPC475852
Remote Similarity	0.6986	NPC293203
Remote Similarity	0.6986	NPC68205
Remote Similarity	0.6986	NPC181497
Remote Similarity	0.6986	NPC196765
Remote Similarity	0.6986	NPC150011
Remote Similarity	0.6986	NPC271945
Remote Similarity	0.6986	NPC268917
Remote Similarity	0.6986	NPC476166
Remote Similarity	0.6986	NPC247018
Remote Similarity	0.6986	NPC206224
Remote Similarity	0.6986	NPC470392
Remote Similarity	0.6986	NPC236014
Remote Similarity	0.6986	NPC307123
Remote Similarity	0.6986	NPC228369
Remote Similarity	0.6986	NPC118683
Remote Similarity	0.6986	NPC12875
Remote Similarity	0.6986	NPC164574
Remote Similarity	0.6986	NPC244888
Remote Similarity	0.6986	NPC280653
Remote Similarity	0.6986	NPC211413
Remote Similarity	0.6986	NPC153019
Remote Similarity	0.6986	NPC17343
Remote Similarity	0.6986	NPC164804
Remote Similarity	0.6986	NPC129784
Remote Similarity	0.6986	NPC118419
Remote Similarity	0.6986	NPC300875
Remote Similarity	0.6986	NPC97870
Remote Similarity	0.6986	NPC118114
Remote Similarity	0.6986	NPC207892
Remote Similarity	0.6986	NPC129106
Remote Similarity	0.6985	NPC51345
Remote Similarity	0.6978	NPC232316
Remote Similarity	0.6978	NPC41801
Remote Similarity	0.6978	NPC95614
Remote Similarity	0.6978	NPC165133
Remote Similarity	0.6978	NPC117780
Remote Similarity	0.6978	NPC242885
Remote Similarity	0.6978	NPC227217
Remote Similarity	0.6978	NPC56214
Remote Similarity	0.6977	NPC12870
Remote Similarity	0.6977	NPC24327
Remote Similarity	0.6974	NPC186033
Remote Similarity	0.6972	NPC86502
Remote Similarity	0.6972	NPC106914
Remote Similarity	0.6972	NPC197351
Remote Similarity	0.6972	NPC246648
Remote Similarity	0.6972	NPC134195
Remote Similarity	0.697	NPC146530
Remote Similarity	0.6963	NPC123175
Remote Similarity	0.6963	NPC176730
Remote Similarity	0.6962	NPC56635
Remote Similarity	0.6959	NPC11147
Remote Similarity	0.6957	NPC474214
Remote Similarity	0.6954	NPC266197
Remote Similarity	0.6954	NPC291101
Remote Similarity	0.695	NPC85488
Remote Similarity	0.695	NPC471315
Remote Similarity	0.695	NPC71090
Remote Similarity	0.695	NPC255026
Remote Similarity	0.695	NPC471314

Drug Structure

NPD7265 OpenBabel08211711362D 38 40 0 0 0 0 0 0 0 0999 V2000 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 -1.5000 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 1.7321 -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 5.1962 -1.0000 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 0.8660 -2.5000 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 7.7942 0.5000 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 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 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 4.3301 -2.5000 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 6.0622 -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 3.4641 -4.0000 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 7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 22 2 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 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 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 36 2 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016678
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.23
ALogP	0.6472
MLogP	3.88
XLogP	8.909
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	89.04
RO5 Violation	2