NPASS drugs

Drug Information

Drug ID:	NPD1538
Drug Name:	Liothyronine I 131
Molecular Formula:	C15H12I3NO4
Canonical SMILES:	OC(=O)[C@H](Cc1cc([131I])c(c(c1)[131I])Oc1ccc(c(c1)[131I])O)N
Standard InCHI:	InChI=1S/C15H12I3NO4/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)/t12-/m0/s1/i16+4,17+4,18+4
Standard InCHIKey:	AUYYCJSJGJYCDS-UMVFHIKJSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1538

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	147
0.1-0.2	899
0.2-0.3	3668
0.3-0.4	9462
0.4-0.5	2882
0.5-0.6	8280
0.6-0.7	5447
0.7-0.8	85
0.8-0.85	8
0.85-0.9	3
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	1.0	NPC318028
High Similarity	1.0	NPC317741
High Similarity	1.0	NPC328137
High Similarity	1.0	NPC259800
High Similarity	1.0	NPC282087
High Similarity	1.0	NPC318984
High Similarity	1.0	NPC241086
High Similarity	0.9847	NPC326860
High Similarity	0.9847	NPC197239
High Similarity	0.8692	NPC318357
High Similarity	0.8601	NPC17760
High Similarity	0.8538	NPC239697
Intermediate Similarity	0.8462	NPC317784
Intermediate Similarity	0.8462	NPC142638
Intermediate Similarity	0.8308	NPC188867
Intermediate Similarity	0.8308	NPC281686
Intermediate Similarity	0.8308	NPC106551
Intermediate Similarity	0.8143	NPC470392
Intermediate Similarity	0.8069	NPC66518
Intermediate Similarity	0.8058	NPC325651
Intermediate Similarity	0.7955	NPC51345
Intermediate Similarity	0.7941	NPC27581
Intermediate Similarity	0.7868	NPC326079
Intermediate Similarity	0.7842	NPC124776
Intermediate Similarity	0.7737	NPC56634
Intermediate Similarity	0.773	NPC145888
Intermediate Similarity	0.773	NPC161593
Intermediate Similarity	0.773	NPC16031
Intermediate Similarity	0.7721	NPC319950
Intermediate Similarity	0.7721	NPC264976
Intermediate Similarity	0.7692	NPC326966
Intermediate Similarity	0.7692	NPC45191
Intermediate Similarity	0.7681	NPC142577
Intermediate Similarity	0.7677	NPC56635
Intermediate Similarity	0.7639	NPC88667
Intermediate Similarity	0.7537	NPC26524
Intermediate Similarity	0.7448	NPC48909
Intermediate Similarity	0.7424	NPC97811
Intermediate Similarity	0.7413	NPC476353
Intermediate Similarity	0.7397	NPC244866
Intermediate Similarity	0.7394	NPC89630
Intermediate Similarity	0.7379	NPC241354
Intermediate Similarity	0.7368	NPC234639
Intermediate Similarity	0.7368	NPC259554
Intermediate Similarity	0.7361	NPC296712
Intermediate Similarity	0.7347	NPC307289
Intermediate Similarity	0.7338	NPC132771
Intermediate Similarity	0.7299	NPC296526
Intermediate Similarity	0.7297	NPC470441
Intermediate Similarity	0.7292	NPC321561
Intermediate Similarity	0.7266	NPC471033
Intermediate Similarity	0.7266	NPC311091
Intermediate Similarity	0.7248	NPC6913
Intermediate Similarity	0.7246	NPC19290
Intermediate Similarity	0.7246	NPC128249
Intermediate Similarity	0.7237	NPC204546
Intermediate Similarity	0.7222	NPC158900
Intermediate Similarity	0.7197	NPC42383
Intermediate Similarity	0.7192	NPC2596
Intermediate Similarity	0.7192	NPC478147
Intermediate Similarity	0.7178	NPC314725
Intermediate Similarity	0.7178	NPC313375
Intermediate Similarity	0.7163	NPC263835
Intermediate Similarity	0.7163	NPC474874
Intermediate Similarity	0.7153	NPC109241
Intermediate Similarity	0.7152	NPC223616
Intermediate Similarity	0.7143	NPC1065
Intermediate Similarity	0.7132	NPC266932
Intermediate Similarity	0.7132	NPC233238
Intermediate Similarity	0.7125	NPC207675
Intermediate Similarity	0.7125	NPC212699
Intermediate Similarity	0.7111	NPC79543
Intermediate Similarity	0.7105	NPC40321
Intermediate Similarity	0.7103	NPC3221
Intermediate Similarity	0.7103	NPC88403
Intermediate Similarity	0.7093	NPC235194
Intermediate Similarity	0.7092	NPC43275
Intermediate Similarity	0.7083	NPC140359
Intermediate Similarity	0.7083	NPC13020
Intermediate Similarity	0.708	NPC17693
Intermediate Similarity	0.7077	NPC125732
Intermediate Similarity	0.7077	NPC245561
Intermediate Similarity	0.7075	NPC226661
Intermediate Similarity	0.7063	NPC177291
Intermediate Similarity	0.7063	NPC194416
Intermediate Similarity	0.7063	NPC474862
Intermediate Similarity	0.7055	NPC474476
Intermediate Similarity	0.7055	NPC475236
Intermediate Similarity	0.7047	NPC141549
Intermediate Similarity	0.7039	NPC48202
Intermediate Similarity	0.7034	NPC474237
Intermediate Similarity	0.7029	NPC309808
Intermediate Similarity	0.7023	NPC52472
Intermediate Similarity	0.7021	NPC293424
Intermediate Similarity	0.7021	NPC205502
Intermediate Similarity	0.7014	NPC291189
Intermediate Similarity	0.7014	NPC69403
Intermediate Similarity	0.7013	NPC13696
Intermediate Similarity	0.7013	NPC79372
Intermediate Similarity	0.7007	NPC95034
Intermediate Similarity	0.7007	NPC21890
Intermediate Similarity	0.7007	NPC142087
Intermediate Similarity	0.7007	NPC22783
Intermediate Similarity	0.7	NPC243404
Intermediate Similarity	0.7	NPC163398
Remote Similarity	0.6986	NPC168259
Remote Similarity	0.6986	NPC320242
Remote Similarity	0.6986	NPC4164
Remote Similarity	0.6986	NPC280767
Remote Similarity	0.6985	NPC290566
Remote Similarity	0.6985	NPC145638
Remote Similarity	0.698	NPC257390
Remote Similarity	0.698	NPC326599
Remote Similarity	0.698	NPC329595
Remote Similarity	0.698	NPC7569
Remote Similarity	0.698	NPC278787
Remote Similarity	0.698	NPC475102
Remote Similarity	0.698	NPC2989
Remote Similarity	0.6978	NPC235250
Remote Similarity	0.6975	NPC319320
Remote Similarity	0.6975	NPC287757
Remote Similarity	0.697	NPC307425
Remote Similarity	0.6968	NPC310370
Remote Similarity	0.6968	NPC183642
Remote Similarity	0.6966	NPC328267
Remote Similarity	0.6966	NPC473942
Remote Similarity	0.6963	NPC186469
Remote Similarity	0.6962	NPC324081
Remote Similarity	0.6959	NPC201419
Remote Similarity	0.6948	NPC91953
Remote Similarity	0.6943	NPC313414
Remote Similarity	0.6943	NPC9373
Remote Similarity	0.694	NPC473855
Remote Similarity	0.694	NPC13495
Remote Similarity	0.6939	NPC218323
Remote Similarity	0.6934	NPC183700
Remote Similarity	0.6929	NPC301321
Remote Similarity	0.6923	NPC10781
Remote Similarity	0.6923	NPC122493
Remote Similarity	0.6923	NPC14177
Remote Similarity	0.6923	NPC293628
Remote Similarity	0.6918	NPC193805
Remote Similarity	0.6918	NPC95733
Remote Similarity	0.6918	NPC111088
Remote Similarity	0.6918	NPC62101
Remote Similarity	0.6918	NPC221798
Remote Similarity	0.6918	NPC229113
Remote Similarity	0.6917	NPC298224
Remote Similarity	0.6913	NPC238309
Remote Similarity	0.6913	NPC473019
Remote Similarity	0.6912	NPC206341
Remote Similarity	0.6912	NPC31274
Remote Similarity	0.6908	NPC6570
Remote Similarity	0.6908	NPC176814
Remote Similarity	0.6908	NPC4982
Remote Similarity	0.6908	NPC5310
Remote Similarity	0.6908	NPC68779
Remote Similarity	0.6908	NPC300776
Remote Similarity	0.6897	NPC302211
Remote Similarity	0.6897	NPC311219
Remote Similarity	0.6894	NPC107101
Remote Similarity	0.6889	NPC188677
Remote Similarity	0.6889	NPC70843
Remote Similarity	0.6889	NPC113457
Remote Similarity	0.6887	NPC113006
Remote Similarity	0.6887	NPC169766
Remote Similarity	0.6883	NPC197921
Remote Similarity	0.6879	NPC470860
Remote Similarity	0.6879	NPC33717
Remote Similarity	0.6875	NPC139839
Remote Similarity	0.6871	NPC257589
Remote Similarity	0.6871	NPC53305
Remote Similarity	0.6871	NPC29477
Remote Similarity	0.6867	NPC109778
Remote Similarity	0.6867	NPC275538
Remote Similarity	0.6866	NPC38209
Remote Similarity	0.6866	NPC120693
Remote Similarity	0.6866	NPC8931
Remote Similarity	0.6866	NPC261573
Remote Similarity	0.6866	NPC283546
Remote Similarity	0.6863	NPC476018
Remote Similarity	0.6863	NPC113295
Remote Similarity	0.6863	NPC248872
Remote Similarity	0.6863	NPC475029
Remote Similarity	0.6863	NPC475011
Remote Similarity	0.6859	NPC170812
Remote Similarity	0.6859	NPC326065
Remote Similarity	0.6853	NPC61779
Remote Similarity	0.6853	NPC283760
Remote Similarity	0.6849	NPC93730
Remote Similarity	0.6849	NPC248786
Remote Similarity	0.6849	NPC211218
Remote Similarity	0.6849	NPC14141
Remote Similarity	0.6846	NPC2401
Remote Similarity	0.6842	NPC287533
Remote Similarity	0.6839	NPC319870
Remote Similarity	0.6839	NPC73078
Remote Similarity	0.6839	NPC265335
Remote Similarity	0.6839	NPC189724
Remote Similarity	0.6839	NPC469360

Drug Structure

NPD1538 OpenBabel08211701082D 27 28 0 0 1 0 0 0 0 0999 V2000 -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 1.7321 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 2.5981 -1.5000 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 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 -3.4641 -0.0000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 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 -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 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 3.4641 -4.0000 0.0000 H 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 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 M ISO 3 16 131 17 131 18 131 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	650.79
ALogP	2.5615
MLogP	2.23
XLogP	2.213
HDA	3
HBD	3
Rotatable Bonds	11
TPSA	92.78
RO5 Violation	0