NPASS drugs

Drug Information

Drug ID:	NPD808
Drug Name:	Thiamine
Molecular Formula:	C12H17N4OS
Canonical SMILES:	OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C
Standard InCHI:	"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1"
Standard InCHIKey:	JZRWCGZRTZMZEH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD808

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	176145
0.1-0.2	35535
0.2-0.3	41
0.3-0.4	11
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
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	NPC150950
High Similarity	0.9796	NPC189436
High Similarity	0.9796	NPC125076
Remote Similarity	0.6176	NPC320833
Remote Similarity	0.5645	NPC242203
Remote Similarity	0.5161	NPC611796

Drug Structure

NPD808 OpenBabel08201723412D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.5856 -1.3849 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 -6.0413 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 1.0409 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 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.6236 0.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2114 1.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 M CHG 1 16 1 M END $$$$

External Identifiers

TTD	DAP000870
DrugBank	DB00152
ChEMBL	CHEMBL1547
IUPHAR/BPS
PharmaGKB	PA451652
KEGG Drug
PubChem CID	1130
ChEBI	18385
CAS Number	59-43-8

Drug Properties

Molecular Weight	265.11
ALogP	-2.3748
MLogP	2.12
XLogP	0.641
HDA	4
HBD	3
Rotatable Bonds	7
TPSA	100.59
RO5 Violation	0