NPASS drugs

Drug Information

Drug ID:	NPD1536
Drug Name:	Liothyronine Sodium
Molecular Formula:	C15H12I3NO4.Na
Canonical SMILES:	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)[O-])N.[Na+]
Standard InCHI:	InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1
Standard InCHIKey:	SBXXSUDPJJJJLC-YDALLXLXSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1536

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	143
0.1-0.2	895
0.2-0.3	3526
0.3-0.4	9562
0.4-0.5	2947
0.5-0.6	9363
0.6-0.7	4360
0.7-0.8	75
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	9

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	0.9846	NPC318984
High Similarity	0.9846	NPC317741
High Similarity	0.9846	NPC328137
High Similarity	0.9846	NPC282087
High Similarity	0.9846	NPC259800
High Similarity	0.9846	NPC318028
High Similarity	0.9846	NPC241086
High Similarity	0.9695	NPC326860
High Similarity	0.9695	NPC197239
High Similarity	0.8538	NPC318357
Intermediate Similarity	0.8462	NPC17760
Intermediate Similarity	0.8385	NPC239697
Intermediate Similarity	0.8308	NPC142638
Intermediate Similarity	0.8308	NPC317784
Intermediate Similarity	0.8261	NPC470392
Intermediate Similarity	0.8154	NPC281686
Intermediate Similarity	0.8154	NPC188867
Intermediate Similarity	0.8154	NPC106551
Intermediate Similarity	0.8077	NPC51345
Intermediate Similarity	0.7985	NPC326079
Intermediate Similarity	0.7956	NPC124776
Intermediate Similarity	0.7931	NPC66518
Intermediate Similarity	0.7914	NPC325651
Intermediate Similarity	0.7794	NPC27581
Intermediate Similarity	0.7704	NPC264976
Intermediate Similarity	0.7652	NPC26524
Intermediate Similarity	0.7591	NPC56634
Intermediate Similarity	0.7589	NPC145888
Intermediate Similarity	0.7589	NPC16031
Intermediate Similarity	0.7589	NPC161593
Intermediate Similarity	0.7574	NPC319950
Intermediate Similarity	0.7552	NPC326966
Intermediate Similarity	0.7552	NPC45191
Intermediate Similarity	0.7548	NPC56635
Intermediate Similarity	0.7538	NPC97811
Intermediate Similarity	0.7536	NPC142577
Intermediate Similarity	0.75	NPC88667
Intermediate Similarity	0.7481	NPC259554
Intermediate Similarity	0.7481	NPC234639
Intermediate Similarity	0.7376	NPC89630
Intermediate Similarity	0.7333	NPC204546
Intermediate Similarity	0.732	NPC132771
Intermediate Similarity	0.731	NPC48909
Intermediate Similarity	0.7308	NPC42383
Intermediate Similarity	0.7273	NPC476353
Intermediate Similarity	0.7267	NPC313375
Intermediate Similarity	0.7267	NPC314725
Intermediate Similarity	0.726	NPC244866
Intermediate Similarity	0.7259	NPC109241
Intermediate Similarity	0.7252	NPC1065
Intermediate Similarity	0.7241	NPC241354
Intermediate Similarity	0.7239	NPC233238
Intermediate Similarity	0.7222	NPC296712
Intermediate Similarity	0.7211	NPC307289
Intermediate Similarity	0.72	NPC40321
Intermediate Similarity	0.7162	NPC470441
Intermediate Similarity	0.7153	NPC296526
Intermediate Similarity	0.7153	NPC321561
Intermediate Similarity	0.7143	NPC263835
Intermediate Similarity	0.7143	NPC474874
Intermediate Similarity	0.7122	NPC205502
Intermediate Similarity	0.7122	NPC471033
Intermediate Similarity	0.7122	NPC311091
Intermediate Similarity	0.7122	NPC293424
Intermediate Similarity	0.7114	NPC6913
Intermediate Similarity	0.7111	NPC21890
Intermediate Similarity	0.7107	NPC212699
Intermediate Similarity	0.7107	NPC207675
Intermediate Similarity	0.7101	NPC128249
Intermediate Similarity	0.7101	NPC19290
Intermediate Similarity	0.7099	NPC158900
Intermediate Similarity	0.7083	NPC88403
Intermediate Similarity	0.7083	NPC320242
Intermediate Similarity	0.7077	NPC307425
Intermediate Similarity	0.7075	NPC475102
Intermediate Similarity	0.7071	NPC43275
Intermediate Similarity	0.7068	NPC186469
Intermediate Similarity	0.7063	NPC328267
Intermediate Similarity	0.7063	NPC473942
Intermediate Similarity	0.7063	NPC319320
Intermediate Similarity	0.7063	NPC287757
Intermediate Similarity	0.7055	NPC2596
Intermediate Similarity	0.7055	NPC478147
Intermediate Similarity	0.7051	NPC324081
Intermediate Similarity	0.7045	NPC473855
Intermediate Similarity	0.7034	NPC475236
Intermediate Similarity	0.7034	NPC474476
Intermediate Similarity	0.7031	NPC293628
Intermediate Similarity	0.7031	NPC10781
Intermediate Similarity	0.7031	NPC122493
Intermediate Similarity	0.7023	NPC298224
Intermediate Similarity	0.702	NPC223616
Intermediate Similarity	0.7014	NPC111088
Intermediate Similarity	0.7	NPC107101
Remote Similarity	0.6993	NPC291189
Remote Similarity	0.6993	NPC69403
Remote Similarity	0.6985	NPC266932
Remote Similarity	0.6978	NPC470860
Remote Similarity	0.6977	NPC235194
Remote Similarity	0.697	NPC283546
Remote Similarity	0.697	NPC38209
Remote Similarity	0.6966	NPC3221
Remote Similarity	0.6963	NPC79543
Remote Similarity	0.6959	NPC2989
Remote Similarity	0.6957	NPC235250
Remote Similarity	0.6944	NPC13020
Remote Similarity	0.6944	NPC93730
Remote Similarity	0.6944	NPC140359
Remote Similarity	0.6939	NPC226661
Remote Similarity	0.6934	NPC17693
Remote Similarity	0.6929	NPC120075
Remote Similarity	0.6928	NPC189724
Remote Similarity	0.6928	NPC212850
Remote Similarity	0.6928	NPC83289
Remote Similarity	0.6928	NPC470709
Remote Similarity	0.6928	NPC265335
Remote Similarity	0.6923	NPC125732
Remote Similarity	0.6923	NPC9373
Remote Similarity	0.6923	NPC474862
Remote Similarity	0.6923	NPC194416
Remote Similarity	0.6923	NPC177291
Remote Similarity	0.6923	NPC313414
Remote Similarity	0.6923	NPC245561
Remote Similarity	0.6913	NPC97870
Remote Similarity	0.6913	NPC141549
Remote Similarity	0.6913	NPC307123
Remote Similarity	0.6913	NPC247018
Remote Similarity	0.6912	NPC25067
Remote Similarity	0.6912	NPC88868
Remote Similarity	0.6912	NPC231251
Remote Similarity	0.6908	NPC48202
Remote Similarity	0.6906	NPC322358
Remote Similarity	0.6901	NPC321133
Remote Similarity	0.6899	NPC324569
Remote Similarity	0.6897	NPC229113
Remote Similarity	0.6897	NPC221798
Remote Similarity	0.6897	NPC474237
Remote Similarity	0.6897	NPC62101
Remote Similarity	0.6897	NPC95733
Remote Similarity	0.6892	NPC473019
Remote Similarity	0.6892	NPC238309
Remote Similarity	0.6889	NPC291837
Remote Similarity	0.6887	NPC196708
Remote Similarity	0.6884	NPC309808
Remote Similarity	0.6883	NPC79372
Remote Similarity	0.6883	NPC13696
Remote Similarity	0.6875	NPC311219
Remote Similarity	0.6871	NPC142087
Remote Similarity	0.6871	NPC95034
Remote Similarity	0.6871	NPC22783
Remote Similarity	0.687	NPC52472
Remote Similarity	0.6867	NPC243404
Remote Similarity	0.6867	NPC169766
Remote Similarity	0.6867	NPC105541
Remote Similarity	0.6857	NPC163398
Remote Similarity	0.6857	NPC33717
Remote Similarity	0.6849	NPC4164
Remote Similarity	0.6849	NPC29477
Remote Similarity	0.6849	NPC280767
Remote Similarity	0.6849	NPC136112
Remote Similarity	0.6849	NPC141739
Remote Similarity	0.6849	NPC168259
Remote Similarity	0.6846	NPC278787
Remote Similarity	0.6846	NPC326599
Remote Similarity	0.6846	NPC257390
Remote Similarity	0.6846	NPC329595
Remote Similarity	0.6846	NPC109778
Remote Similarity	0.6846	NPC7569
Remote Similarity	0.6842	NPC109637
Remote Similarity	0.6842	NPC38079
Remote Similarity	0.6842	NPC108875
Remote Similarity	0.6839	NPC183642
Remote Similarity	0.6839	NPC310370
Remote Similarity	0.6838	NPC290566
Remote Similarity	0.6838	NPC145638
Remote Similarity	0.6831	NPC61779
Remote Similarity	0.6831	NPC234956
Remote Similarity	0.6828	NPC211218
Remote Similarity	0.6824	NPC2401
Remote Similarity	0.6824	NPC283079
Remote Similarity	0.6824	NPC201419
Remote Similarity	0.6821	NPC287533
Remote Similarity	0.6818	NPC91953
Remote Similarity	0.6813	NPC47672
Remote Similarity	0.6809	NPC240664
Remote Similarity	0.6809	NPC45104
Remote Similarity	0.6803	NPC218323
Remote Similarity	0.68	NPC471953
Remote Similarity	0.6797	NPC471316
Remote Similarity	0.6791	NPC473393
Remote Similarity	0.6791	NPC470393
Remote Similarity	0.6791	NPC13495
Remote Similarity	0.6791	NPC128730
Remote Similarity	0.6791	NPC238115
Remote Similarity	0.6788	NPC183700
Remote Similarity	0.6788	NPC141068
Remote Similarity	0.6788	NPC319579
Remote Similarity	0.6786	NPC301321
Remote Similarity	0.6783	NPC31314
Remote Similarity	0.6783	NPC193193

Drug Structure

NPD1536 OpenBabel08211701082D 27 27 0 0 1 0 0 0 0 0999 V2000 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -3.7977 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.2942 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 23 1 0 0 0 0 9 13 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 11 18 1 0 0 0 0 12 5 1 6 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 M CHG 2 20 -1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	649.78
ALogP	2.2277
MLogP	2.23
XLogP	2.213
HDA	3
HBD	2
Rotatable Bonds	11
TPSA	95.61
RO5 Violation	0