NPASS drugs

Drug Information

Drug ID:	NPD1521
Drug Name:	Dextrothyroxine Sodium
Molecular Formula:	C15H11I4NO4.Na.H2O
Canonical SMILES:	OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)[O-])N.O.[Na+]
Standard InCHI:	InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/q;+1;/p-1/t12-;;/m1../s1
Standard InCHIKey:	ANMYAHDLKVNJJO-CURYUGHLSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1521

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	149
0.1-0.2	916
0.2-0.3	3625
0.3-0.4	9651
0.4-0.5	3003
0.5-0.6	10054
0.6-0.7	3425
0.7-0.8	49
0.8-0.85	9
0.85-0.9	0
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	NPC326860
High Similarity	0.9846	NPC197239
High Similarity	0.9695	NPC282087
High Similarity	0.9695	NPC259800
High Similarity	0.9695	NPC317741
High Similarity	0.9695	NPC318028
High Similarity	0.9695	NPC328137
High Similarity	0.9695	NPC241086
High Similarity	0.9695	NPC318984
Intermediate Similarity	0.8397	NPC318357
Intermediate Similarity	0.8333	NPC17760
Intermediate Similarity	0.8308	NPC142638
Intermediate Similarity	0.8308	NPC317784
Intermediate Similarity	0.8244	NPC239697
Intermediate Similarity	0.8129	NPC470392
Intermediate Similarity	0.8015	NPC106551
Intermediate Similarity	0.8015	NPC281686
Intermediate Similarity	0.8015	NPC188867
Intermediate Similarity	0.7956	NPC124776
Intermediate Similarity	0.7939	NPC51345
Intermediate Similarity	0.7852	NPC326079
Intermediate Similarity	0.7808	NPC66518
Intermediate Similarity	0.7786	NPC325651
Intermediate Similarity	0.7664	NPC27581
Intermediate Similarity	0.7591	NPC56634
Intermediate Similarity	0.7574	NPC264976
Intermediate Similarity	0.7519	NPC26524
Intermediate Similarity	0.7465	NPC161593
Intermediate Similarity	0.7465	NPC145888
Intermediate Similarity	0.7465	NPC16031
Intermediate Similarity	0.7445	NPC319950
Intermediate Similarity	0.7436	NPC56635
Intermediate Similarity	0.7431	NPC326966
Intermediate Similarity	0.7431	NPC45191
Intermediate Similarity	0.741	NPC142577
Intermediate Similarity	0.7405	NPC97811
Intermediate Similarity	0.7379	NPC88667
Intermediate Similarity	0.7348	NPC259554
Intermediate Similarity	0.7348	NPC234639
Intermediate Similarity	0.7254	NPC89630
Intermediate Similarity	0.7219	NPC204546
Intermediate Similarity	0.7208	NPC132771
Intermediate Similarity	0.72	NPC40321
Intermediate Similarity	0.7192	NPC48909
Intermediate Similarity	0.7176	NPC42383
Intermediate Similarity	0.716	NPC313375
Intermediate Similarity	0.716	NPC314725
Intermediate Similarity	0.7153	NPC476353
Intermediate Similarity	0.7143	NPC244866
Intermediate Similarity	0.7132	NPC109241
Intermediate Similarity	0.7123	NPC241354
Intermediate Similarity	0.7121	NPC1065
Intermediate Similarity	0.7111	NPC233238
Intermediate Similarity	0.7103	NPC296712
Intermediate Similarity	0.7095	NPC307289
Intermediate Similarity	0.7047	NPC470441
Intermediate Similarity	0.7034	NPC321561
Intermediate Similarity	0.7029	NPC296526
Intermediate Similarity	0.7021	NPC263835
Intermediate Similarity	0.7021	NPC474874
Intermediate Similarity	0.7	NPC212699
Intermediate Similarity	0.7	NPC293424
Intermediate Similarity	0.7	NPC6913
Intermediate Similarity	0.7	NPC207675
Intermediate Similarity	0.7	NPC205502
Intermediate Similarity	0.7	NPC311091
Intermediate Similarity	0.7	NPC471033
Remote Similarity	0.6994	NPC158900
Remote Similarity	0.6985	NPC21890
Remote Similarity	0.6978	NPC128249
Remote Similarity	0.6978	NPC19290
Remote Similarity	0.6966	NPC320242
Remote Similarity	0.6966	NPC88403
Remote Similarity	0.6959	NPC475102
Remote Similarity	0.6957	NPC319320
Remote Similarity	0.6957	NPC287757
Remote Similarity	0.695	NPC43275
Remote Similarity	0.6947	NPC307425
Remote Similarity	0.6944	NPC328267
Remote Similarity	0.6944	NPC473942
Remote Similarity	0.6943	NPC324081
Remote Similarity	0.694	NPC186469
Remote Similarity	0.6939	NPC2596
Remote Similarity	0.6939	NPC478147
Remote Similarity	0.6928	NPC470709
Remote Similarity	0.6918	NPC475236
Remote Similarity	0.6918	NPC474476
Remote Similarity	0.6917	NPC473855
Remote Similarity	0.6908	NPC223616
Remote Similarity	0.6899	NPC10781
Remote Similarity	0.6899	NPC122493
Remote Similarity	0.6899	NPC293628
Remote Similarity	0.6897	NPC111088
Remote Similarity	0.6897	NPC474237
Remote Similarity	0.6894	NPC298224
Remote Similarity	0.6879	NPC235194
Remote Similarity	0.6875	NPC291189
Remote Similarity	0.6875	NPC69403
Remote Similarity	0.687	NPC107101
Remote Similarity	0.6867	NPC243404
Remote Similarity	0.6861	NPC266932
Remote Similarity	0.6857	NPC470860
Remote Similarity	0.6849	NPC3221
Remote Similarity	0.6846	NPC2989
Remote Similarity	0.6842	NPC38209
Remote Similarity	0.6842	NPC283546
Remote Similarity	0.6838	NPC79543
Remote Similarity	0.6835	NPC235250
Remote Similarity	0.6828	NPC140359
Remote Similarity	0.6828	NPC13020
Remote Similarity	0.6828	NPC93730
Remote Similarity	0.6824	NPC226661
Remote Similarity	0.6818	NPC265335
Remote Similarity	0.6818	NPC189724
Remote Similarity	0.6818	NPC212850
Remote Similarity	0.6818	NPC83289
Remote Similarity	0.6815	NPC313414
Remote Similarity	0.6815	NPC9373
Remote Similarity	0.6812	NPC17693
Remote Similarity	0.6809	NPC120075
Remote Similarity	0.6806	NPC177291
Remote Similarity	0.6806	NPC194416
Remote Similarity	0.6806	NPC474862
Remote Similarity	0.68	NPC307123
Remote Similarity	0.68	NPC97870
Remote Similarity	0.68	NPC141549
Remote Similarity	0.68	NPC247018
Remote Similarity	0.6797	NPC48202
Remote Similarity	0.6794	NPC125732
Remote Similarity	0.6794	NPC245561
Remote Similarity	0.6788	NPC231251
Remote Similarity	0.6788	NPC25067
Remote Similarity	0.6788	NPC88868
Remote Similarity	0.6786	NPC322358
Remote Similarity	0.6783	NPC321133
Remote Similarity	0.6781	NPC229113
Remote Similarity	0.6781	NPC62101
Remote Similarity	0.6781	NPC221798
Remote Similarity	0.6781	NPC95733
Remote Similarity	0.6779	NPC473019
Remote Similarity	0.6779	NPC238309
Remote Similarity	0.6776	NPC196708
Remote Similarity	0.6774	NPC79372
Remote Similarity	0.6774	NPC13696
Remote Similarity	0.6769	NPC324569
Remote Similarity	0.6765	NPC291837
Remote Similarity	0.6763	NPC309808
Remote Similarity	0.6759	NPC302211
Remote Similarity	0.6759	NPC311219
Remote Similarity	0.6757	NPC95034
Remote Similarity	0.6757	NPC22783
Remote Similarity	0.6757	NPC142087
Remote Similarity	0.6755	NPC105541
Remote Similarity	0.6755	NPC169766
Remote Similarity	0.6742	NPC52472
Remote Similarity	0.6738	NPC33717
Remote Similarity	0.6738	NPC163398
Remote Similarity	0.6735	NPC141739
Remote Similarity	0.6735	NPC4164
Remote Similarity	0.6735	NPC280767
Remote Similarity	0.6735	NPC136112
Remote Similarity	0.6735	NPC29477
Remote Similarity	0.6735	NPC168259
Remote Similarity	0.6733	NPC257390
Remote Similarity	0.6733	NPC329595
Remote Similarity	0.6733	NPC109778
Remote Similarity	0.6733	NPC326599
Remote Similarity	0.6733	NPC278787
Remote Similarity	0.6733	NPC7569
Remote Similarity	0.6731	NPC310370
Remote Similarity	0.6731	NPC183642
Remote Similarity	0.6716	NPC38079
Remote Similarity	0.6716	NPC109637
Remote Similarity	0.6716	NPC108875
Remote Similarity	0.6715	NPC290566
Remote Similarity	0.6715	NPC145638
Remote Similarity	0.6713	NPC234956
Remote Similarity	0.6713	NPC61779
Remote Similarity	0.6712	NPC211218
Remote Similarity	0.6711	NPC287533
Remote Similarity	0.6711	NPC2401
Remote Similarity	0.6711	NPC283079
Remote Similarity	0.6711	NPC201419
Remote Similarity	0.671	NPC91953
Remote Similarity	0.6708	NPC47672
Remote Similarity	0.669	NPC187868
Remote Similarity	0.669	NPC240664
Remote Similarity	0.669	NPC45104
Remote Similarity	0.6689	NPC218323
Remote Similarity	0.6689	NPC258073
Remote Similarity	0.6689	NPC471953
Remote Similarity	0.6688	NPC471316
Remote Similarity	0.6667	NPC193805
Remote Similarity	0.6667	NPC4982
Remote Similarity	0.6667	NPC71903
Remote Similarity	0.6667	NPC6570
Remote Similarity	0.6667	NPC31314
Remote Similarity	0.6667	NPC5310
Remote Similarity	0.6667	NPC238115
Remote Similarity	0.6667	NPC193193

Drug Structure

NPD1521 OpenBabel08211701082D 31 30 0 0 1 0 0 0 0 0999 V2000 6.1030 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8867 -2.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4636 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8867 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 -0.5357 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -3.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -1.6071 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -4.8214 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 -1.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.6071 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9588 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.5320 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5357 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7424 -2.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 -0.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7424 -3.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -7.5000 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 27 1 0 0 0 0 20 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 M CHG 2 21 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	775.68
ALogP	3.6478
MLogP	2.12
XLogP	2.847
HDA	3
HBD	2
Rotatable Bonds	12
TPSA	95.61
RO5 Violation	0