NPASS drugs

Drug Information

Drug ID:	NPD2802
Drug Name:	Eprotirome
Molecular Formula:	C18H17Br2NO5
Canonical SMILES:	OC(=O)CC(=Nc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O)O
Standard InCHI:	InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
Standard InCHIKey:	VPCSYAVXDAUHLT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2802

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	238
0.1-0.2	1249
0.2-0.3	4356
0.3-0.4	8471
0.4-0.5	4154
0.5-0.6	11943
0.6-0.7	479
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.694	NPC475983
Remote Similarity	0.6897	NPC474128
Remote Similarity	0.6885	NPC306366
Remote Similarity	0.6872	NPC258222
Remote Similarity	0.6865	NPC204179
Remote Similarity	0.6788	NPC471314
Remote Similarity	0.6788	NPC471315
Remote Similarity	0.674	NPC47672
Remote Similarity	0.6723	NPC78530
Remote Similarity	0.6723	NPC323798
Remote Similarity	0.6721	NPC10730
Remote Similarity	0.6721	NPC10875
Remote Similarity	0.6721	NPC156311
Remote Similarity	0.6702	NPC168153
Remote Similarity	0.6667	NPC11449
Remote Similarity	0.6667	NPC474850
Remote Similarity	0.6667	NPC474851
Remote Similarity	0.6633	NPC313886
Remote Similarity	0.6632	NPC310894
Remote Similarity	0.663	NPC233926
Remote Similarity	0.6629	NPC213471
Remote Similarity	0.6629	NPC135349
Remote Similarity	0.6628	NPC158078
Remote Similarity	0.6615	NPC214188
Remote Similarity	0.6615	NPC74618
Remote Similarity	0.6615	NPC301941
Remote Similarity	0.6613	NPC235628
Remote Similarity	0.6607	NPC474237
Remote Similarity	0.6587	NPC302211
Remote Similarity	0.658	NPC469979
Remote Similarity	0.658	NPC475976
Remote Similarity	0.6567	NPC203972
Remote Similarity	0.6564	NPC475396
Remote Similarity	0.6554	NPC314113
Remote Similarity	0.655	NPC176590
Remote Similarity	0.6546	NPC298981
Remote Similarity	0.6546	NPC473462
Remote Similarity	0.6546	NPC126128
Remote Similarity	0.6546	NPC110454
Remote Similarity	0.6546	NPC207819
Remote Similarity	0.6545	NPC112336
Remote Similarity	0.6545	NPC474814
Remote Similarity	0.6534	NPC471316
Remote Similarity	0.6533	NPC470951
Remote Similarity	0.6531	NPC469831
Remote Similarity	0.6513	NPC290534
Remote Similarity	0.651	NPC225381
Remote Similarity	0.6506	NPC160120
Remote Similarity	0.6506	NPC289330
Remote Similarity	0.6506	NPC471308
Remote Similarity	0.6506	NPC53596
Remote Similarity	0.6506	NPC17388
Remote Similarity	0.6503	NPC109968
Remote Similarity	0.6495	NPC226001
Remote Similarity	0.6495	NPC9475
Remote Similarity	0.6491	NPC122359
Remote Similarity	0.6491	NPC159987
Remote Similarity	0.6491	NPC78061
Remote Similarity	0.6486	NPC275027
Remote Similarity	0.6482	NPC144823
Remote Similarity	0.6474	NPC475735
Remote Similarity	0.6474	NPC127362
Remote Similarity	0.6474	NPC314861
Remote Similarity	0.6474	NPC19555
Remote Similarity	0.6468	NPC28510
Remote Similarity	0.6468	NPC475411
Remote Similarity	0.6467	NPC184161
Remote Similarity	0.6467	NPC219383
Remote Similarity	0.6457	NPC303993
Remote Similarity	0.6448	NPC76412
Remote Similarity	0.6447	NPC192939
Remote Similarity	0.6447	NPC215747
Remote Similarity	0.6443	NPC225130
Remote Similarity	0.6436	NPC19023
Remote Similarity	0.6432	NPC471235
Remote Similarity	0.6432	NPC235033
Remote Similarity	0.6432	NPC73132
Remote Similarity	0.6425	NPC156055
Remote Similarity	0.6416	NPC474091
Remote Similarity	0.6413	NPC227033
Remote Similarity	0.6412	NPC213414
Remote Similarity	0.6406	NPC471778
Remote Similarity	0.6402	NPC72291
Remote Similarity	0.64	NPC66083
Remote Similarity	0.64	NPC180253
Remote Similarity	0.64	NPC219170
Remote Similarity	0.6396	NPC260118
Remote Similarity	0.6395	NPC95034
Remote Similarity	0.6395	NPC142087
Remote Similarity	0.6392	NPC95412
Remote Similarity	0.6391	NPC473464
Remote Similarity	0.6391	NPC476332
Remote Similarity	0.6383	NPC291359
Remote Similarity	0.6382	NPC28425
Remote Similarity	0.638	NPC264782
Remote Similarity	0.6374	NPC313414
Remote Similarity	0.6373	NPC83241
Remote Similarity	0.6364	NPC212699
Remote Similarity	0.6364	NPC218530
Remote Similarity	0.6364	NPC311936
Remote Similarity	0.6364	NPC207675
Remote Similarity	0.6358	NPC81261
Remote Similarity	0.6353	NPC248786
Remote Similarity	0.6353	NPC261992
Remote Similarity	0.6348	NPC115861
Remote Similarity	0.6347	NPC51341
Remote Similarity	0.6345	NPC265383
Remote Similarity	0.6343	NPC470392
Remote Similarity	0.6337	NPC474059
Remote Similarity	0.6335	NPC471541
Remote Similarity	0.6333	NPC79372
Remote Similarity	0.6332	NPC320394
Remote Similarity	0.6332	NPC469829
Remote Similarity	0.6332	NPC119579
Remote Similarity	0.6318	NPC475658
Remote Similarity	0.6318	NPC471591
Remote Similarity	0.6318	NPC473892
Remote Similarity	0.6318	NPC232872
Remote Similarity	0.6316	NPC140521
Remote Similarity	0.6316	NPC474077
Remote Similarity	0.6311	NPC469731
Remote Similarity	0.63	NPC276060
Remote Similarity	0.6294	NPC472331
Remote Similarity	0.6294	NPC126515
Remote Similarity	0.6294	NPC188997
Remote Similarity	0.6294	NPC274002
Remote Similarity	0.6294	NPC296202
Remote Similarity	0.6292	NPC126637
Remote Similarity	0.6292	NPC166667
Remote Similarity	0.629	NPC475432
Remote Similarity	0.6287	NPC82741
Remote Similarity	0.6287	NPC141405
Remote Similarity	0.6287	NPC22928
Remote Similarity	0.6287	NPC473409
Remote Similarity	0.6286	NPC473724
Remote Similarity	0.6286	NPC114102
Remote Similarity	0.6283	NPC292143
Remote Similarity	0.6283	NPC139506
Remote Similarity	0.6279	NPC249836
Remote Similarity	0.6278	NPC189724
Remote Similarity	0.6278	NPC83289
Remote Similarity	0.6278	NPC81137
Remote Similarity	0.6278	NPC212850
Remote Similarity	0.6276	NPC8467
Remote Similarity	0.627	NPC60389
Remote Similarity	0.627	NPC211565
Remote Similarity	0.6263	NPC231862
Remote Similarity	0.6257	NPC470710
Remote Similarity	0.6257	NPC105999
Remote Similarity	0.6256	NPC296742
Remote Similarity	0.6256	NPC112676
Remote Similarity	0.625	NPC471449
Remote Similarity	0.625	NPC258073
Remote Similarity	0.625	NPC471953
Remote Similarity	0.625	NPC130595
Remote Similarity	0.625	NPC296085
Remote Similarity	0.625	NPC315829
Remote Similarity	0.625	NPC132771
Remote Similarity	0.625	NPC474753
Remote Similarity	0.625	NPC93882
Remote Similarity	0.6244	NPC315631
Remote Similarity	0.6238	NPC469830
Remote Similarity	0.6237	NPC257354
Remote Similarity	0.6235	NPC7830
Remote Similarity	0.6232	NPC314948
Remote Similarity	0.6231	NPC288305
Remote Similarity	0.623	NPC329837
Remote Similarity	0.623	NPC67080
Remote Similarity	0.623	NPC199737
Remote Similarity	0.6229	NPC99280
Remote Similarity	0.6229	NPC478071
Remote Similarity	0.6228	NPC187993
Remote Similarity	0.6228	NPC238176
Remote Similarity	0.6221	NPC248557
Remote Similarity	0.6221	NPC78446
Remote Similarity	0.6221	NPC61685
Remote Similarity	0.622	NPC474920
Remote Similarity	0.6219	NPC132751
Remote Similarity	0.6215	NPC285078
Remote Similarity	0.6215	NPC474635
Remote Similarity	0.6215	NPC329427
Remote Similarity	0.6215	NPC105541
Remote Similarity	0.6215	NPC6854
Remote Similarity	0.6215	NPC317601
Remote Similarity	0.6215	NPC313737
Remote Similarity	0.6214	NPC469721
Remote Similarity	0.6213	NPC263835
Remote Similarity	0.6213	NPC14177
Remote Similarity	0.6212	NPC475615
Remote Similarity	0.6209	NPC159101
Remote Similarity	0.6207	NPC251571
Remote Similarity	0.6207	NPC224293
Remote Similarity	0.6205	NPC301321
Remote Similarity	0.6205	NPC473718
Remote Similarity	0.6204	NPC477826
Remote Similarity	0.6204	NPC477827
Remote Similarity	0.6201	NPC475011
Remote Similarity	0.6201	NPC281169
Remote Similarity	0.6201	NPC291119
Remote Similarity	0.6196	NPC474599

Drug Structure

NPD2802 OpenBabel08211702552D 29 30 0 0 0 0 0 0 0 0999 V2000 1.7321 -3.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 -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 -3.4641 -0.0000 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 -1.7321 -1.0000 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 2.5981 -1.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 0.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 2 3 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	484.95
ALogP	1.4495
MLogP	2.56
XLogP	4.812
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	99.35
RO5 Violation	0