NPASS drugs

Drug Information

Drug ID:	NPD6031
Drug Name:
Molecular Formula:	C24H31NO4
Canonical SMILES:	CCOc1cc(ccc1OCC)/C=C1/NCCc2c1cc(OCC)c(c2)OCC
Standard InCHI:	InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13+
Standard InCHIKey:	OMFNSKIUKYOYRG-DEDYPNTBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6031

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	186
0.1-0.2	1183
0.2-0.3	5130
0.3-0.4	7594
0.4-0.5	3983
0.5-0.6	9199
0.6-0.7	2964
0.7-0.8	507
0.8-0.85	114
0.85-0.9	30
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	0.8944	NPC253429
High Similarity	0.8929	NPC160692
High Similarity	0.8919	NPC207824
High Similarity	0.8919	NPC60538
High Similarity	0.8889	NPC213206
High Similarity	0.8889	NPC474915
High Similarity	0.8889	NPC328750
High Similarity	0.8889	NPC188163
High Similarity	0.8819	NPC314682
High Similarity	0.88	NPC76213
High Similarity	0.88	NPC277669
High Similarity	0.8774	NPC475393
High Similarity	0.8684	NPC2295
High Similarity	0.8684	NPC477564
High Similarity	0.8639	NPC136860
High Similarity	0.8639	NPC128019
High Similarity	0.8639	NPC476567
High Similarity	0.8627	NPC80129
High Similarity	0.8627	NPC187022
High Similarity	0.8582	NPC160193
High Similarity	0.8571	NPC203784
High Similarity	0.8571	NPC126519
High Similarity	0.8571	NPC170503
High Similarity	0.8533	NPC106295
High Similarity	0.8533	NPC210437
High Similarity	0.8533	NPC51957
High Similarity	0.8533	NPC476144
High Similarity	0.8533	NPC16107
High Similarity	0.8523	NPC185838
High Similarity	0.8506	NPC93593
Intermediate Similarity	0.8477	NPC475959
Intermediate Similarity	0.8477	NPC428
Intermediate Similarity	0.8477	NPC476571
Intermediate Similarity	0.8477	NPC7467
Intermediate Similarity	0.8477	NPC24233
Intermediate Similarity	0.8477	NPC147390
Intermediate Similarity	0.8477	NPC246587
Intermediate Similarity	0.8477	NPC135538
Intermediate Similarity	0.8456	NPC294249
Intermediate Similarity	0.8452	NPC25084
Intermediate Similarity	0.8452	NPC247639
Intermediate Similarity	0.8447	NPC475215
Intermediate Similarity	0.8447	NPC108434
Intermediate Similarity	0.844	NPC172403
Intermediate Similarity	0.8411	NPC476151
Intermediate Similarity	0.8411	NPC321505
Intermediate Similarity	0.8411	NPC179825
Intermediate Similarity	0.8411	NPC191376
Intermediate Similarity	0.84	NPC130926
Intermediate Similarity	0.8301	NPC477565
Intermediate Similarity	0.8301	NPC103379
Intermediate Similarity	0.8286	NPC217277
Intermediate Similarity	0.8258	NPC476580
Intermediate Similarity	0.825	NPC121275
Intermediate Similarity	0.825	NPC284183
Intermediate Similarity	0.825	NPC4138
Intermediate Similarity	0.8247	NPC151895
Intermediate Similarity	0.8247	NPC220858
Intermediate Similarity	0.8247	NPC88249
Intermediate Similarity	0.8247	NPC192768
Intermediate Similarity	0.8247	NPC97221
Intermediate Similarity	0.8214	NPC298486
Intermediate Similarity	0.8199	NPC81247
Intermediate Similarity	0.8199	NPC304659
Intermediate Similarity	0.8199	NPC35627
Intermediate Similarity	0.8199	NPC86144
Intermediate Similarity	0.8199	NPC476573
Intermediate Similarity	0.8194	NPC81733
Intermediate Similarity	0.8194	NPC476568
Intermediate Similarity	0.8194	NPC326316
Intermediate Similarity	0.8193	NPC243454
Intermediate Similarity	0.8193	NPC475479
Intermediate Similarity	0.8182	NPC92541
Intermediate Similarity	0.8182	NPC219162
Intermediate Similarity	0.8153	NPC193949
Intermediate Similarity	0.8153	NPC127674
Intermediate Similarity	0.8153	NPC39701
Intermediate Similarity	0.8153	NPC172765
Intermediate Similarity	0.8153	NPC54379
Intermediate Similarity	0.8153	NPC207757
Intermediate Similarity	0.8153	NPC278799
Intermediate Similarity	0.8153	NPC189266
Intermediate Similarity	0.8153	NPC184026
Intermediate Similarity	0.8153	NPC2413
Intermediate Similarity	0.8153	NPC41178
Intermediate Similarity	0.8153	NPC276588
Intermediate Similarity	0.8153	NPC204828
Intermediate Similarity	0.8153	NPC138487
Intermediate Similarity	0.8153	NPC216459
Intermediate Similarity	0.8153	NPC5238
Intermediate Similarity	0.8153	NPC249797
Intermediate Similarity	0.8153	NPC110416
Intermediate Similarity	0.8153	NPC469817
Intermediate Similarity	0.8153	NPC295691
Intermediate Similarity	0.8148	NPC204947
Intermediate Similarity	0.8144	NPC239584
Intermediate Similarity	0.8141	NPC210148
Intermediate Similarity	0.8141	NPC233029
Intermediate Similarity	0.8133	NPC323204
Intermediate Similarity	0.8129	NPC13397
Intermediate Similarity	0.8129	NPC274026
Intermediate Similarity	0.8117	NPC130941
Intermediate Similarity	0.8108	NPC7018
Intermediate Similarity	0.8108	NPC131204
Intermediate Similarity	0.8108	NPC301050
Intermediate Similarity	0.8101	NPC146288
Intermediate Similarity	0.8101	NPC57512
Intermediate Similarity	0.8086	NPC256012
Intermediate Similarity	0.8086	NPC268503
Intermediate Similarity	0.8086	NPC317272
Intermediate Similarity	0.8086	NPC240841
Intermediate Similarity	0.8086	NPC42549
Intermediate Similarity	0.8086	NPC250846
Intermediate Similarity	0.8077	NPC476579
Intermediate Similarity	0.8075	NPC124433
Intermediate Similarity	0.8075	NPC189470
Intermediate Similarity	0.8075	NPC293871
Intermediate Similarity	0.8067	NPC323123
Intermediate Similarity	0.8061	NPC66341
Intermediate Similarity	0.8061	NPC4669
Intermediate Similarity	0.8061	NPC477020
Intermediate Similarity	0.8061	NPC192135
Intermediate Similarity	0.8052	NPC95075
Intermediate Similarity	0.8052	NPC253883
Intermediate Similarity	0.8052	NPC90844
Intermediate Similarity	0.8052	NPC144863
Intermediate Similarity	0.805	NPC476572
Intermediate Similarity	0.8049	NPC69712
Intermediate Similarity	0.8049	NPC109925
Intermediate Similarity	0.8049	NPC477562
Intermediate Similarity	0.8049	NPC26240
Intermediate Similarity	0.8049	NPC6152
Intermediate Similarity	0.8041	NPC11147
Intermediate Similarity	0.8038	NPC99659
Intermediate Similarity	0.8038	NPC325871
Intermediate Similarity	0.8025	NPC82285
Intermediate Similarity	0.8025	NPC148898
Intermediate Similarity	0.8025	NPC133011
Intermediate Similarity	0.8025	NPC39103
Intermediate Similarity	0.8025	NPC2770
Intermediate Similarity	0.8	NPC477080
Intermediate Similarity	0.8	NPC170170
Intermediate Similarity	0.8	NPC219233
Intermediate Similarity	0.8	NPC211468
Intermediate Similarity	0.7988	NPC204908
Intermediate Similarity	0.7988	NPC83198
Intermediate Similarity	0.7987	NPC31311
Intermediate Similarity	0.7987	NPC234392
Intermediate Similarity	0.7987	NPC180756
Intermediate Similarity	0.7987	NPC323443
Intermediate Similarity	0.7963	NPC233650
Intermediate Similarity	0.7925	NPC244112
Intermediate Similarity	0.7925	NPC78733
Intermediate Similarity	0.7919	NPC475754
Intermediate Similarity	0.7914	NPC134858
Intermediate Similarity	0.7911	NPC114124
Intermediate Similarity	0.7901	NPC24954
Intermediate Similarity	0.7892	NPC76682
Intermediate Similarity	0.7892	NPC317145
Intermediate Similarity	0.7892	NPC63646
Intermediate Similarity	0.7892	NPC115284
Intermediate Similarity	0.7892	NPC317439
Intermediate Similarity	0.7892	NPC198498
Intermediate Similarity	0.7892	NPC276890
Intermediate Similarity	0.7892	NPC10908
Intermediate Similarity	0.7892	NPC227060
Intermediate Similarity	0.7888	NPC111485
Intermediate Similarity	0.7888	NPC92191
Intermediate Similarity	0.7888	NPC216816
Intermediate Similarity	0.7888	NPC59028
Intermediate Similarity	0.7875	NPC147091
Intermediate Similarity	0.787	NPC267408
Intermediate Similarity	0.787	NPC474507
Intermediate Similarity	0.7861	NPC48490
Intermediate Similarity	0.7861	NPC175890
Intermediate Similarity	0.7861	NPC274661
Intermediate Similarity	0.7861	NPC82457
Intermediate Similarity	0.7861	NPC281581
Intermediate Similarity	0.7861	NPC11296
Intermediate Similarity	0.7844	NPC41376
Intermediate Similarity	0.7844	NPC12424
Intermediate Similarity	0.7844	NPC152680
Intermediate Similarity	0.7844	NPC232386
Intermediate Similarity	0.7844	NPC129518
Intermediate Similarity	0.7844	NPC190783
Intermediate Similarity	0.7844	NPC251580
Intermediate Similarity	0.784	NPC306902
Intermediate Similarity	0.784	NPC166014
Intermediate Similarity	0.784	NPC477559
Intermediate Similarity	0.784	NPC27410
Intermediate Similarity	0.784	NPC266753
Intermediate Similarity	0.784	NPC232924
Intermediate Similarity	0.784	NPC160298
Intermediate Similarity	0.7838	NPC118419
Intermediate Similarity	0.7831	NPC152212
Intermediate Similarity	0.7826	NPC129603
Intermediate Similarity	0.7824	NPC32413
Intermediate Similarity	0.7824	NPC474506
Intermediate Similarity	0.7818	NPC210140
Intermediate Similarity	0.7818	NPC150879

Drug Structure

NPD6031 OpenBabel08211708292D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3301 -2.5000 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 -1.7321 3.0000 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 4.3301 -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 -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 0.8660 -1.5000 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 -2.5981 -1.5000 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 -0.0000 -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 -1.7321 0.0000 0.0000 C 0 0 0 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 0.8660 -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 -0.8660 -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 2.5981 -1.5000 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 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 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000827
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	397.23
ALogP	0.6622
MLogP	3.55
XLogP	5.083
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	48.95
RO5 Violation	1