NPASS drugs

Drug Information

Drug ID:	NPD9074
Drug Name:	Niacin
Molecular Formula:	C6H5NO2
Canonical SMILES:	OC(=O)c1cccnc1
Standard InCHI:	"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)"
Standard InCHIKey:	PVNIIMVLHYAWGP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9074

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	191799
0.1-0.2	18683
0.2-0.3	1109
0.3-0.4	123
0.4-0.5	12
0.5-0.6	8
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	NPC167400
High Similarity	1.0	NPC283923
High Similarity	1.0	NPC611961
Remote Similarity	0.68	NPC74123
Remote Similarity	0.5926	NPC318336
Remote Similarity	0.5667	NPC51846
Remote Similarity	0.5556	NPC114310
Remote Similarity	0.5556	NPC602471
Remote Similarity	0.5484	NPC113812
Remote Similarity	0.5484	NPC273532
Remote Similarity	0.5484	NPC602616
Remote Similarity	0.5152	NPC173187

Drug Structure

External Identifiers

TTD	DAP001410; DNCL001908
DrugBank	DB00627
ChEMBL	CHEMBL573
IUPHAR/BPS
PharmaGKB	PA450617
KEGG Drug	D00049
PubChem CID	938
ChEBI	15940
CAS Number	59-67-6

Drug Properties

Molecular Weight	123.03
ALogP	-0.2398
MLogP	1.79
XLogP	0.637
HDA	3
HBD	1
Rotatable Bonds	2
TPSA	50.19
RO5 Violation	0