NPASS drugs

Drug Information

Drug ID:	NPD8032
Drug Name:	Oleoyl estrone
Molecular Formula:	C36H54O3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Standard InCHI:	InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1
Standard InCHIKey:	IMIPDPVHGGHVNH-YWVHRCQQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8032

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	262
0.1-0.2	1202
0.2-0.3	1824
0.3-0.4	4348
0.4-0.5	8129
0.5-0.6	4370
0.6-0.7	9455
0.7-0.8	1265
0.8-0.85	33
0.85-0.9	2
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	0.8538	NPC75432
High Similarity	0.85	NPC470273
Intermediate Similarity	0.8433	NPC249425
Intermediate Similarity	0.8413	NPC33900
Intermediate Similarity	0.8409	NPC128321
Intermediate Similarity	0.8385	NPC476332
Intermediate Similarity	0.8385	NPC473464
Intermediate Similarity	0.8345	NPC265335
Intermediate Similarity	0.8296	NPC475102
Intermediate Similarity	0.8295	NPC190501
Intermediate Similarity	0.8295	NPC318552
Intermediate Similarity	0.8286	NPC476191
Intermediate Similarity	0.8286	NPC79372
Intermediate Similarity	0.8284	NPC176590
Intermediate Similarity	0.8261	NPC252343
Intermediate Similarity	0.8252	NPC290038
Intermediate Similarity	0.8231	NPC21216
Intermediate Similarity	0.8217	NPC42657
Intermediate Similarity	0.8201	NPC474610
Intermediate Similarity	0.8201	NPC307401
Intermediate Similarity	0.8188	NPC213122
Intermediate Similarity	0.8145	NPC259554
Intermediate Similarity	0.8143	NPC471542
Intermediate Similarity	0.812	NPC111088
Intermediate Similarity	0.8102	NPC164295
Intermediate Similarity	0.8102	NPC258073
Intermediate Similarity	0.8085	NPC307883
Intermediate Similarity	0.8085	NPC202260
Intermediate Similarity	0.8077	NPC473974
Intermediate Similarity	0.8077	NPC31296
Intermediate Similarity	0.8077	NPC234956
Intermediate Similarity	0.8077	NPC258366
Intermediate Similarity	0.8077	NPC79933
Intermediate Similarity	0.8056	NPC474599
Intermediate Similarity	0.8027	NPC95526
Intermediate Similarity	0.7973	NPC472298
Intermediate Similarity	0.7972	NPC29599
Intermediate Similarity	0.7971	NPC239134
Intermediate Similarity	0.7958	NPC234548
Intermediate Similarity	0.7958	NPC248287
Intermediate Similarity	0.7956	NPC206028
Intermediate Similarity	0.7953	NPC280760
Intermediate Similarity	0.7943	NPC194847
Intermediate Similarity	0.7943	NPC21797
Intermediate Similarity	0.7941	NPC156298
Intermediate Similarity	0.7941	NPC223807
Intermediate Similarity	0.7933	NPC205392
Intermediate Similarity	0.7933	NPC105942
Intermediate Similarity	0.7931	NPC251372
Intermediate Similarity	0.7926	NPC137416
Intermediate Similarity	0.7919	NPC261659
Intermediate Similarity	0.7907	NPC51345
Intermediate Similarity	0.7905	NPC146388
Intermediate Similarity	0.7905	NPC253591
Intermediate Similarity	0.7905	NPC475848
Intermediate Similarity	0.7905	NPC471852
Intermediate Similarity	0.7905	NPC474306
Intermediate Similarity	0.7902	NPC76312
Intermediate Similarity	0.7895	NPC162935
Intermediate Similarity	0.7895	NPC249340
Intermediate Similarity	0.7895	NPC475839
Intermediate Similarity	0.7877	NPC169942
Intermediate Similarity	0.7868	NPC177925
Intermediate Similarity	0.7863	NPC293424
Intermediate Similarity	0.7852	NPC474305
Intermediate Similarity	0.7852	NPC89630
Intermediate Similarity	0.7852	NPC15127
Intermediate Similarity	0.7847	NPC246474
Intermediate Similarity	0.7847	NPC218092
Intermediate Similarity	0.7847	NPC162851
Intermediate Similarity	0.7847	NPC155552
Intermediate Similarity	0.7846	NPC312105
Intermediate Similarity	0.7838	NPC95990
Intermediate Similarity	0.7836	NPC121168
Intermediate Similarity	0.7823	NPC473393
Intermediate Similarity	0.782	NPC241001
Intermediate Similarity	0.7815	NPC44606
Intermediate Similarity	0.781	NPC262936
Intermediate Similarity	0.781	NPC30491
Intermediate Similarity	0.7803	NPC264976
Intermediate Similarity	0.7801	NPC27394
Intermediate Similarity	0.7786	NPC183103
Intermediate Similarity	0.7778	NPC470887
Intermediate Similarity	0.7778	NPC320287
Intermediate Similarity	0.777	NPC71821
Intermediate Similarity	0.7763	NPC25351
Intermediate Similarity	0.7762	NPC471152
Intermediate Similarity	0.7762	NPC98804
Intermediate Similarity	0.7762	NPC306365
Intermediate Similarity	0.7756	NPC326278
Intermediate Similarity	0.7755	NPC19862
Intermediate Similarity	0.7755	NPC271607
Intermediate Similarity	0.7755	NPC56731
Intermediate Similarity	0.7755	NPC280717
Intermediate Similarity	0.7755	NPC235195
Intermediate Similarity	0.7752	NPC109241
Intermediate Similarity	0.7746	NPC477874
Intermediate Similarity	0.7746	NPC95485
Intermediate Similarity	0.7746	NPC89504
Intermediate Similarity	0.7746	NPC88065
Intermediate Similarity	0.7746	NPC173569
Intermediate Similarity	0.7744	NPC168050
Intermediate Similarity	0.7737	NPC474737
Intermediate Similarity	0.7733	NPC146014
Intermediate Similarity	0.7724	NPC472523
Intermediate Similarity	0.7714	NPC125153
Intermediate Similarity	0.7714	NPC279596
Intermediate Similarity	0.7703	NPC8102
Intermediate Similarity	0.7703	NPC66894
Intermediate Similarity	0.7698	NPC131684
Intermediate Similarity	0.7692	NPC471670
Intermediate Similarity	0.7692	NPC249817
Intermediate Similarity	0.7687	NPC322569
Intermediate Similarity	0.7687	NPC472840
Intermediate Similarity	0.7687	NPC32322
Intermediate Similarity	0.7687	NPC259703
Intermediate Similarity	0.7682	NPC475454
Intermediate Similarity	0.7682	NPC475311
Intermediate Similarity	0.7682	NPC473579
Intermediate Similarity	0.7682	NPC118033
Intermediate Similarity	0.7682	NPC473680
Intermediate Similarity	0.7681	NPC428300
Intermediate Similarity	0.7676	NPC37065
Intermediate Similarity	0.766	NPC293253
Intermediate Similarity	0.7652	NPC25648
Intermediate Similarity	0.7652	NPC45794
Intermediate Similarity	0.7643	NPC470725
Intermediate Similarity	0.7643	NPC2989
Intermediate Similarity	0.7639	NPC475482
Intermediate Similarity	0.7639	NPC198621
Intermediate Similarity	0.7639	NPC216940
Intermediate Similarity	0.7639	NPC22676
Intermediate Similarity	0.7632	NPC48671
Intermediate Similarity	0.7632	NPC475579
Intermediate Similarity	0.7632	NPC473773
Intermediate Similarity	0.7626	NPC59502
Intermediate Similarity	0.7626	NPC47288
Intermediate Similarity	0.7619	NPC137920
Intermediate Similarity	0.7619	NPC86455
Intermediate Similarity	0.7619	NPC1065
Intermediate Similarity	0.7619	NPC125134
Intermediate Similarity	0.7616	NPC212257
Intermediate Similarity	0.7612	NPC478121
Intermediate Similarity	0.7609	NPC269598
Intermediate Similarity	0.7606	NPC205915
Intermediate Similarity	0.7603	NPC323601
Intermediate Similarity	0.76	NPC93666
Intermediate Similarity	0.76	NPC96930
Intermediate Similarity	0.76	NPC32017
Intermediate Similarity	0.76	NPC142863
Intermediate Similarity	0.7597	NPC233238
Intermediate Similarity	0.7597	NPC322753
Intermediate Similarity	0.7595	NPC327694
Intermediate Similarity	0.7594	NPC159916
Intermediate Similarity	0.7591	NPC265413
Intermediate Similarity	0.7591	NPC470162
Intermediate Similarity	0.7591	NPC10154
Intermediate Similarity	0.7591	NPC248557
Intermediate Similarity	0.7591	NPC470163
Intermediate Similarity	0.7591	NPC107846
Intermediate Similarity	0.7589	NPC196979
Intermediate Similarity	0.7589	NPC470977
Intermediate Similarity	0.7589	NPC15083
Intermediate Similarity	0.7589	NPC470976
Intermediate Similarity	0.7586	NPC132723
Intermediate Similarity	0.7586	NPC76032
Intermediate Similarity	0.7586	NPC233707
Intermediate Similarity	0.7584	NPC233763
Intermediate Similarity	0.7582	NPC27615
Intermediate Similarity	0.7582	NPC10429
Intermediate Similarity	0.7582	NPC471863
Intermediate Similarity	0.7581	NPC307425
Intermediate Similarity	0.7576	NPC470860
Intermediate Similarity	0.7574	NPC176208
Intermediate Similarity	0.7574	NPC152946
Intermediate Similarity	0.7566	NPC140133
Intermediate Similarity	0.7566	NPC473466
Intermediate Similarity	0.7566	NPC474660
Intermediate Similarity	0.7564	NPC472299
Intermediate Similarity	0.7557	NPC221275
Intermediate Similarity	0.7552	NPC11266
Intermediate Similarity	0.7552	NPC324117
Intermediate Similarity	0.7552	NPC5310
Intermediate Similarity	0.7552	NPC176814
Intermediate Similarity	0.7552	NPC4982
Intermediate Similarity	0.7552	NPC209858
Intermediate Similarity	0.7552	NPC68779
Intermediate Similarity	0.7552	NPC300776
Intermediate Similarity	0.7551	NPC263337
Intermediate Similarity	0.755	NPC292206
Intermediate Similarity	0.755	NPC279442
Intermediate Similarity	0.755	NPC273358
Intermediate Similarity	0.755	NPC298647
Intermediate Similarity	0.7547	NPC318472
Intermediate Similarity	0.754	NPC473855
Intermediate Similarity	0.7537	NPC98748
Intermediate Similarity	0.7536	NPC17348
Intermediate Similarity	0.7536	NPC170749
Intermediate Similarity	0.7536	NPC3221
Intermediate Similarity	0.7535	NPC251549

Drug Structure

NPD8032 OpenBabel08211712032D 39 42 0 0 1 0 0 0 0 0999 V2000 6.0897 -17.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 -17.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -16.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -15.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -14.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -14.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -13.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -12.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -11.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -10.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -9.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -9.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 -8.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -6.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8509 -1.4721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8506 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8510 1.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -4.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 39 1 0 0 0 0 30 31 1 0 0 0 0 31 25 1 6 0 0 0 31 32 1 0 0 0 0 32 21 1 1 0 0 0 32 33 1 0 0 0 0 33 36 1 6 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB016369
DrugBank	DB04870
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918373
ChEBI
CAS Number	180003-17-2

Drug Properties

Molecular Weight	534.41
ALogP	-1.6339
MLogP	5.09
XLogP	13.051
HDA	2
HBD	0
Rotatable Bonds	19
TPSA	43.37
RO5 Violation	2