NPASS drugs

Drug Information

Drug ID:	NPD3620
Drug Name:	2-Methoxyestradiol
Molecular Formula:	C19H26O3
Canonical SMILES:	COc1cc2c(cc1O)CCC1C2CC[C@]2(C1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1
Standard InCHIKey:	CQOQDQWUFQDJMK-WRWXEFHESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3620

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	276
0.1-0.2	1169
0.2-0.3	2165
0.3-0.4	5109
0.4-0.5	7886
0.5-0.6	4563
0.6-0.7	7155
0.7-0.8	2271
0.8-0.85	245
0.85-0.9	45
0.9-0.95	5
0.95-1	1

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	1.0	NPC321502
High Similarity	0.92	NPC321402
High Similarity	0.907	NPC307050
High Similarity	0.907	NPC277458
High Similarity	0.9023	NPC252343
High Similarity	0.9015	NPC227719
High Similarity	0.8984	NPC29008
High Similarity	0.8984	NPC266705
High Similarity	0.8984	NPC228771
High Similarity	0.8923	NPC201069
High Similarity	0.8837	NPC9067
High Similarity	0.8815	NPC68292
High Similarity	0.8806	NPC471942
High Similarity	0.875	NPC30462
High Similarity	0.8672	NPC142198
High Similarity	0.8672	NPC77569
High Similarity	0.8667	NPC311256
High Similarity	0.8657	NPC227002
High Similarity	0.8651	NPC48342
High Similarity	0.8651	NPC164649
High Similarity	0.8605	NPC85488
High Similarity	0.8594	NPC207613
High Similarity	0.8583	NPC281298
High Similarity	0.8583	NPC310338
High Similarity	0.8582	NPC235195
High Similarity	0.8582	NPC280717
High Similarity	0.8582	NPC19862
High Similarity	0.8582	NPC271607
High Similarity	0.8571	NPC164386
High Similarity	0.855	NPC148627
High Similarity	0.8538	NPC317769
High Similarity	0.8538	NPC280704
High Similarity	0.8538	NPC31344
High Similarity	0.8527	NPC54872
High Similarity	0.8527	NPC113865
High Similarity	0.8527	NPC473853
High Similarity	0.8527	NPC184651
High Similarity	0.8527	NPC324571
High Similarity	0.8527	NPC470212
High Similarity	0.8527	NPC343720
High Similarity	0.8527	NPC312675
High Similarity	0.8527	NPC262156
High Similarity	0.8519	NPC14224
High Similarity	0.8519	NPC161958
High Similarity	0.8516	NPC227217
High Similarity	0.8516	NPC165133
High Similarity	0.8516	NPC95614
High Similarity	0.8516	NPC56214
High Similarity	0.8516	NPC242885
High Similarity	0.8516	NPC232316
High Similarity	0.8516	NPC117780
Intermediate Similarity	0.8472	NPC273358
Intermediate Similarity	0.8472	NPC298647
Intermediate Similarity	0.845	NPC328504
Intermediate Similarity	0.8444	NPC312341
Intermediate Similarity	0.8438	NPC24474
Intermediate Similarity	0.8438	NPC311595
Intermediate Similarity	0.8433	NPC475875
Intermediate Similarity	0.8421	NPC165045
Intermediate Similarity	0.8421	NPC471077
Intermediate Similarity	0.8421	NPC118533
Intermediate Similarity	0.8417	NPC230124
Intermediate Similarity	0.8417	NPC76032
Intermediate Similarity	0.8417	NPC114171
Intermediate Similarity	0.8417	NPC184613
Intermediate Similarity	0.8417	NPC132723
Intermediate Similarity	0.8417	NPC6300
Intermediate Similarity	0.8403	NPC32017
Intermediate Similarity	0.8403	NPC96930
Intermediate Similarity	0.8397	NPC471693
Intermediate Similarity	0.8385	NPC160380
Intermediate Similarity	0.8385	NPC127389
Intermediate Similarity	0.8385	NPC290451
Intermediate Similarity	0.8385	NPC38996
Intermediate Similarity	0.8382	NPC228843
Intermediate Similarity	0.8382	NPC85595
Intermediate Similarity	0.837	NPC242807
Intermediate Similarity	0.837	NPC257582
Intermediate Similarity	0.837	NPC241522
Intermediate Similarity	0.837	NPC42300
Intermediate Similarity	0.837	NPC187998
Intermediate Similarity	0.837	NPC153739
Intermediate Similarity	0.837	NPC64201
Intermediate Similarity	0.837	NPC92164
Intermediate Similarity	0.837	NPC145305
Intermediate Similarity	0.837	NPC77040
Intermediate Similarity	0.837	NPC174495
Intermediate Similarity	0.8359	NPC474040
Intermediate Similarity	0.8359	NPC470626
Intermediate Similarity	0.8358	NPC21867
Intermediate Similarity	0.8358	NPC129570
Intermediate Similarity	0.8358	NPC282703
Intermediate Similarity	0.8358	NPC45774
Intermediate Similarity	0.8358	NPC184733
Intermediate Similarity	0.8358	NPC11258
Intermediate Similarity	0.8358	NPC128208
Intermediate Similarity	0.8346	NPC33900
Intermediate Similarity	0.8345	NPC292206
Intermediate Similarity	0.8333	NPC313081
Intermediate Similarity	0.8321	NPC471794
Intermediate Similarity	0.8321	NPC152946
Intermediate Similarity	0.8309	NPC277804
Intermediate Similarity	0.8298	NPC29599
Intermediate Similarity	0.8288	NPC470618
Intermediate Similarity	0.8288	NPC208785
Intermediate Similarity	0.8288	NPC145527
Intermediate Similarity	0.8288	NPC470619
Intermediate Similarity	0.8284	NPC5428
Intermediate Similarity	0.8284	NPC106511
Intermediate Similarity	0.8281	NPC293619
Intermediate Similarity	0.8273	NPC77861
Intermediate Similarity	0.8271	NPC4286
Intermediate Similarity	0.8271	NPC76119
Intermediate Similarity	0.8261	NPC209199
Intermediate Similarity	0.8261	NPC125649
Intermediate Similarity	0.8252	NPC471065
Intermediate Similarity	0.8252	NPC253015
Intermediate Similarity	0.8248	NPC106739
Intermediate Similarity	0.8244	NPC476343
Intermediate Similarity	0.8244	NPC475166
Intermediate Similarity	0.8235	NPC173308
Intermediate Similarity	0.8235	NPC143483
Intermediate Similarity	0.8235	NPC181079
Intermediate Similarity	0.8222	NPC245826
Intermediate Similarity	0.8222	NPC474178
Intermediate Similarity	0.8222	NPC470084
Intermediate Similarity	0.8222	NPC252307
Intermediate Similarity	0.8222	NPC472968
Intermediate Similarity	0.8217	NPC474214
Intermediate Similarity	0.8209	NPC274356
Intermediate Similarity	0.8209	NPC470724
Intermediate Similarity	0.8201	NPC294884
Intermediate Similarity	0.8201	NPC158142
Intermediate Similarity	0.8201	NPC69029
Intermediate Similarity	0.8201	NPC108198
Intermediate Similarity	0.8201	NPC10314
Intermediate Similarity	0.8201	NPC200557
Intermediate Similarity	0.8195	NPC15127
Intermediate Similarity	0.8194	NPC286245
Intermediate Similarity	0.8194	NPC307205
Intermediate Similarity	0.8194	NPC272619
Intermediate Similarity	0.8175	NPC474017
Intermediate Similarity	0.8175	NPC27843
Intermediate Similarity	0.8175	NPC40432
Intermediate Similarity	0.8175	NPC228346
Intermediate Similarity	0.8175	NPC161557
Intermediate Similarity	0.8175	NPC115207
Intermediate Similarity	0.8175	NPC158079
Intermediate Similarity	0.8175	NPC78575
Intermediate Similarity	0.8175	NPC7171
Intermediate Similarity	0.8169	NPC78987
Intermediate Similarity	0.8169	NPC82336
Intermediate Similarity	0.8154	NPC474320
Intermediate Similarity	0.8148	NPC186889
Intermediate Similarity	0.8143	NPC177160
Intermediate Similarity	0.8143	NPC477939
Intermediate Similarity	0.8143	NPC143139
Intermediate Similarity	0.8143	NPC10737
Intermediate Similarity	0.8143	NPC156502
Intermediate Similarity	0.8143	NPC54743
Intermediate Similarity	0.8143	NPC29799
Intermediate Similarity	0.8143	NPC209985
Intermediate Similarity	0.8143	NPC263367
Intermediate Similarity	0.8143	NPC476699
Intermediate Similarity	0.8143	NPC202846
Intermediate Similarity	0.814	NPC16030
Intermediate Similarity	0.8138	NPC211758
Intermediate Similarity	0.8138	NPC87794
Intermediate Similarity	0.8134	NPC194519
Intermediate Similarity	0.8134	NPC17348
Intermediate Similarity	0.8129	NPC326095
Intermediate Similarity	0.8129	NPC49603
Intermediate Similarity	0.8129	NPC478085
Intermediate Similarity	0.8129	NPC193026
Intermediate Similarity	0.8129	NPC244983
Intermediate Similarity	0.8129	NPC287745
Intermediate Similarity	0.8129	NPC141023
Intermediate Similarity	0.8129	NPC187616
Intermediate Similarity	0.8121	NPC105942
Intermediate Similarity	0.8121	NPC205392
Intermediate Similarity	0.812	NPC249788
Intermediate Similarity	0.8116	NPC175067
Intermediate Similarity	0.8116	NPC181049
Intermediate Similarity	0.8116	NPC204215
Intermediate Similarity	0.8116	NPC207400
Intermediate Similarity	0.8116	NPC471505
Intermediate Similarity	0.8116	NPC59239
Intermediate Similarity	0.8112	NPC277784
Intermediate Similarity	0.8112	NPC191231
Intermediate Similarity	0.8112	NPC470917
Intermediate Similarity	0.8102	NPC275950
Intermediate Similarity	0.8102	NPC196193
Intermediate Similarity	0.8102	NPC99795
Intermediate Similarity	0.8095	NPC139617
Intermediate Similarity	0.8095	NPC156840
Intermediate Similarity	0.8095	NPC257124
Intermediate Similarity	0.8095	NPC8547
Intermediate Similarity	0.8095	NPC78918
Intermediate Similarity	0.8095	NPC173746
Intermediate Similarity	0.8095	NPC322753

Drug Structure

NPD3620 OpenBabel08211703112D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.9716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8428 -1.4582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5276 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2115 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4861 0.0000 C 0 0 1 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 5.0536 -2.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 2.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 6 0 0 0 18 21 1 0 0 0 0 19 1 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB02342
ChEMBL
IUPHAR/BPS
PharmaGKB	PA13496724
KEGG Drug
PubChem CID
ChEBI	28955
CAS Number	362-07-2

Drug Properties

Molecular Weight	302.19
ALogP	-0.5217
MLogP	3.22
XLogP	3.991
HDA	1
HBD	2
Rotatable Bonds	5
TPSA	49.69
RO5 Violation	0