NPASS drugs

Drug Information

Drug ID:	NPD1523
Drug Name:	Dextrothyroxine
Molecular Formula:	C15H11I4NO4
Canonical SMILES:	OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
Standard InCHI:	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1
Standard InCHIKey:	XUIIKFGFIJCVMT-GFCCVEGCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1523

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	156
0.1-0.2	925
0.2-0.3	3754
0.3-0.4	9559
0.4-0.5	2943
0.5-0.6	9022
0.6-0.7	4457
0.7-0.8	56
0.8-0.85	8
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	1.0	NPC197239
High Similarity	1.0	NPC326860
High Similarity	0.9847	NPC317741
High Similarity	0.9847	NPC328137
High Similarity	0.9847	NPC282087
High Similarity	0.9847	NPC259800
High Similarity	0.9847	NPC241086
High Similarity	0.9847	NPC318984
High Similarity	0.9847	NPC318028
High Similarity	0.855	NPC318357
Intermediate Similarity	0.8472	NPC17760
Intermediate Similarity	0.8462	NPC317784
Intermediate Similarity	0.8462	NPC142638
Intermediate Similarity	0.8397	NPC239697
Intermediate Similarity	0.8168	NPC281686
Intermediate Similarity	0.8168	NPC188867
Intermediate Similarity	0.8168	NPC106551
Intermediate Similarity	0.8014	NPC470392
Intermediate Similarity	0.7945	NPC66518
Intermediate Similarity	0.7929	NPC325651
Intermediate Similarity	0.7842	NPC124776
Intermediate Similarity	0.782	NPC51345
Intermediate Similarity	0.781	NPC27581
Intermediate Similarity	0.7737	NPC56634
Intermediate Similarity	0.7737	NPC326079
Intermediate Similarity	0.7606	NPC16031
Intermediate Similarity	0.7606	NPC161593
Intermediate Similarity	0.7606	NPC145888
Intermediate Similarity	0.7591	NPC319950
Intermediate Similarity	0.7591	NPC264976
Intermediate Similarity	0.7569	NPC45191
Intermediate Similarity	0.7569	NPC326966
Intermediate Similarity	0.7564	NPC56635
Intermediate Similarity	0.7554	NPC142577
Intermediate Similarity	0.7517	NPC88667
Intermediate Similarity	0.7407	NPC26524
Intermediate Similarity	0.7329	NPC48909
Intermediate Similarity	0.7293	NPC97811
Intermediate Similarity	0.7292	NPC476353
Intermediate Similarity	0.7279	NPC244866
Intermediate Similarity	0.7273	NPC89630
Intermediate Similarity	0.726	NPC241354
Intermediate Similarity	0.7241	NPC296712
Intermediate Similarity	0.7239	NPC259554
Intermediate Similarity	0.7239	NPC234639
Intermediate Similarity	0.723	NPC307289
Intermediate Similarity	0.7226	NPC132771
Intermediate Similarity	0.7181	NPC470441
Intermediate Similarity	0.7174	NPC296526
Intermediate Similarity	0.7172	NPC321561
Intermediate Similarity	0.7143	NPC311091
Intermediate Similarity	0.7143	NPC471033
Intermediate Similarity	0.7133	NPC6913
Intermediate Similarity	0.7124	NPC204546
Intermediate Similarity	0.7122	NPC19290
Intermediate Similarity	0.7122	NPC128249
Intermediate Similarity	0.7117	NPC158900
Intermediate Similarity	0.7105	NPC40321
Intermediate Similarity	0.7075	NPC2596
Intermediate Similarity	0.7075	NPC478147
Intermediate Similarity	0.7073	NPC314725
Intermediate Similarity	0.7073	NPC313375
Intermediate Similarity	0.7068	NPC42383
Intermediate Similarity	0.7042	NPC263835
Intermediate Similarity	0.7042	NPC474874
Intermediate Similarity	0.7039	NPC223616
Intermediate Similarity	0.7034	NPC474237
Intermediate Similarity	0.7029	NPC109241
Intermediate Similarity	0.7019	NPC212699
Intermediate Similarity	0.7019	NPC207675
Intermediate Similarity	0.7015	NPC1065
Intermediate Similarity	0.7007	NPC266932
Intermediate Similarity	0.7007	NPC233238
Intermediate Similarity	0.7	NPC243404
Remote Similarity	0.6994	NPC235194
Remote Similarity	0.6986	NPC3221
Remote Similarity	0.6986	NPC88403
Remote Similarity	0.6985	NPC79543
Remote Similarity	0.6972	NPC43275
Remote Similarity	0.6966	NPC13020
Remote Similarity	0.6966	NPC140359
Remote Similarity	0.6959	NPC226661
Remote Similarity	0.6957	NPC17693
Remote Similarity	0.6947	NPC245561
Remote Similarity	0.6947	NPC125732
Remote Similarity	0.6944	NPC474862
Remote Similarity	0.6944	NPC194416
Remote Similarity	0.6944	NPC177291
Remote Similarity	0.6939	NPC475236
Remote Similarity	0.6939	NPC474476
Remote Similarity	0.6933	NPC141549
Remote Similarity	0.6928	NPC48202
Remote Similarity	0.6906	NPC309808
Remote Similarity	0.6903	NPC79372
Remote Similarity	0.6903	NPC13696
Remote Similarity	0.6901	NPC205502
Remote Similarity	0.6901	NPC293424
Remote Similarity	0.6897	NPC69403
Remote Similarity	0.6897	NPC291189
Remote Similarity	0.6897	NPC302211
Remote Similarity	0.6894	NPC52472
Remote Similarity	0.6892	NPC22783
Remote Similarity	0.6892	NPC142087
Remote Similarity	0.6892	NPC95034
Remote Similarity	0.6884	NPC21890
Remote Similarity	0.6879	NPC163398
Remote Similarity	0.6871	NPC168259
Remote Similarity	0.6871	NPC320242
Remote Similarity	0.6871	NPC287757
Remote Similarity	0.6871	NPC4164
Remote Similarity	0.6871	NPC280767
Remote Similarity	0.6871	NPC319320
Remote Similarity	0.6867	NPC326599
Remote Similarity	0.6867	NPC278787
Remote Similarity	0.6867	NPC257390
Remote Similarity	0.6867	NPC329595
Remote Similarity	0.6867	NPC475102
Remote Similarity	0.6867	NPC7569
Remote Similarity	0.6867	NPC2989
Remote Similarity	0.6861	NPC290566
Remote Similarity	0.6861	NPC145638
Remote Similarity	0.6859	NPC183642
Remote Similarity	0.6859	NPC310370
Remote Similarity	0.6857	NPC235250
Remote Similarity	0.6855	NPC324081
Remote Similarity	0.6849	NPC328267
Remote Similarity	0.6849	NPC473942
Remote Similarity	0.6846	NPC201419
Remote Similarity	0.6842	NPC307425
Remote Similarity	0.6839	NPC91953
Remote Similarity	0.6839	NPC470709
Remote Similarity	0.6838	NPC186469
Remote Similarity	0.6835	NPC313414
Remote Similarity	0.6835	NPC9373
Remote Similarity	0.6828	NPC187868
Remote Similarity	0.6824	NPC218323
Remote Similarity	0.6821	NPC258073
Remote Similarity	0.6815	NPC473855
Remote Similarity	0.6815	NPC13495
Remote Similarity	0.6812	NPC183700
Remote Similarity	0.6809	NPC301321
Remote Similarity	0.6806	NPC14177
Remote Similarity	0.6803	NPC221798
Remote Similarity	0.6803	NPC62101
Remote Similarity	0.6803	NPC193805
Remote Similarity	0.6803	NPC95733
Remote Similarity	0.6803	NPC229113
Remote Similarity	0.6803	NPC111088
Remote Similarity	0.68	NPC473019
Remote Similarity	0.68	NPC238309
Remote Similarity	0.6797	NPC5310
Remote Similarity	0.6797	NPC176814
Remote Similarity	0.6797	NPC68779
Remote Similarity	0.6797	NPC300776
Remote Similarity	0.6797	NPC6570
Remote Similarity	0.6797	NPC4982
Remote Similarity	0.6794	NPC122493
Remote Similarity	0.6794	NPC293628
Remote Similarity	0.6794	NPC10781
Remote Similarity	0.6791	NPC298224
Remote Similarity	0.6788	NPC31274
Remote Similarity	0.6788	NPC206341
Remote Similarity	0.6781	NPC311219
Remote Similarity	0.6776	NPC169766
Remote Similarity	0.6776	NPC113006
Remote Similarity	0.6774	NPC197921
Remote Similarity	0.677	NPC139839
Remote Similarity	0.6767	NPC107101
Remote Similarity	0.6765	NPC70843
Remote Similarity	0.6765	NPC113457
Remote Similarity	0.6765	NPC188677
Remote Similarity	0.6761	NPC470860
Remote Similarity	0.6761	NPC33717
Remote Similarity	0.6757	NPC257589
Remote Similarity	0.6757	NPC53305
Remote Similarity	0.6757	NPC29477
Remote Similarity	0.6755	NPC275538
Remote Similarity	0.6755	NPC109778
Remote Similarity	0.6753	NPC476018
Remote Similarity	0.6753	NPC475011
Remote Similarity	0.6753	NPC475029
Remote Similarity	0.6753	NPC248872
Remote Similarity	0.6753	NPC113295
Remote Similarity	0.6752	NPC326065
Remote Similarity	0.6752	NPC170812
Remote Similarity	0.6741	NPC38209
Remote Similarity	0.6741	NPC8931
Remote Similarity	0.6741	NPC261573
Remote Similarity	0.6741	NPC120693
Remote Similarity	0.6741	NPC283546
Remote Similarity	0.6736	NPC283760
Remote Similarity	0.6736	NPC61779
Remote Similarity	0.6735	NPC248786
Remote Similarity	0.6735	NPC93730
Remote Similarity	0.6735	NPC211218
Remote Similarity	0.6735	NPC14141
Remote Similarity	0.6733	NPC2401
Remote Similarity	0.6732	NPC287533
Remote Similarity	0.6731	NPC469360
Remote Similarity	0.6731	NPC189724

Drug Structure

NPD1523 OpenBabel08211701082D 28 29 0 0 1 0 0 0 0 0999 V2000 -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 -2.5981 -1.5000 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 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 2.5981 -1.5000 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 0.0000 -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 2 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 -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 I 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 -4.3301 -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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -5.1962 -1.0000 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 5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 3 1 1 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00509
ChEMBL	CHEMBL559
IUPHAR/BPS	6951
PharmaGKB	PA164752444
KEGG Drug
PubChem CID
ChEBI	30659
CAS Number	51-49-0

Drug Properties

Molecular Weight	776.69
ALogP	3.9816
MLogP	2.12
XLogP	2.847
HDA	3
HBD	3
Rotatable Bonds	12
TPSA	92.78
RO5 Violation	0