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:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1523

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	139236
0.1-0.2	69639
0.2-0.3	2734
0.3-0.4	86
0.4-0.5	23
0.5-0.6	7
0.6-0.7	5
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC197239
High Similarity	1.0	NPC326860
High Similarity	1.0	NPC611643
Intermediate Similarity	0.78	NPC282087
Intermediate Similarity	0.78	NPC317741
Intermediate Similarity	0.78	NPC609883
Intermediate Similarity	0.7551	NPC318984
Intermediate Similarity	0.7451	NPC328137
Intermediate Similarity	0.7451	NPC259800
Remote Similarity	0.6923	NPC317978
Remote Similarity	0.6444	NPC142638
Remote Similarity	0.6444	NPC317784
Remote Similarity	0.6444	NPC607358
Remote Similarity	0.6364	NPC319559
Remote Similarity	0.5965	NPC241086
Remote Similarity	0.5965	NPC105826
Remote Similarity	0.5965	NPC318028
Remote Similarity	0.5745	NPC94249
Remote Similarity	0.5283	NPC582209
Remote Similarity	0.5098	NPC48909
Remote Similarity	0.5098	NPC239697

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	0
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