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 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	151736
0.1-0.2	58372
0.2-0.3	1541
0.3-0.4	61
0.4-0.5	15
0.5-0.6	5
0.6-0.7	6
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7647	NPC319559
Intermediate Similarity	0.7115	NPC282087
Intermediate Similarity	0.7115	NPC317741
Intermediate Similarity	0.7115	NPC609883
Remote Similarity	0.6923	NPC317978
Remote Similarity	0.6863	NPC318984
Remote Similarity	0.6863	NPC197239
Remote Similarity	0.6863	NPC326860
Remote Similarity	0.6863	NPC611643
Remote Similarity	0.6087	NPC94249
Remote Similarity	0.5424	NPC241086
Remote Similarity	0.5424	NPC105826
Remote Similarity	0.5424	NPC318028
Remote Similarity	0.5345	NPC328137
Remote Similarity	0.5345	NPC259800

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	0
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