NPASS drugs

Drug Information

Drug ID:	NPD650
Drug Name:	Menadione
Molecular Formula:	C11H8O2
Canonical SMILES:	O=C1C=C(C)C(=O)c2c1cccc2
Standard InCHI:	"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3"
Standard InCHIKey:	MJVAVZPDRWSRRC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD650

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	103346
0.1-0.2	103572
0.2-0.3	4539
0.3-0.4	232
0.4-0.5	35
0.5-0.6	11
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC43945
High Similarity	1.0	NPC612019
Remote Similarity	0.6452	NPC173413
Remote Similarity	0.6176	NPC157778
Remote Similarity	0.5833	NPC206778
Remote Similarity	0.5833	NPC604269
Remote Similarity	0.5714	NPC486398
Remote Similarity	0.5556	NPC285829
Remote Similarity	0.5556	NPC182646
Remote Similarity	0.5556	NPC215008
Remote Similarity	0.5556	NPC600327
Remote Similarity	0.5556	NPC611986
Remote Similarity	0.5294	NPC486396
Remote Similarity	0.5135	NPC117609
Remote Similarity	0.5128	NPC539993

Drug Structure

External Identifiers

TTD	DAP000544; DNCL002539; DNC001501
DrugBank	DB00170
ChEMBL	CHEMBL590
IUPHAR/BPS
PharmaGKB	PA450358
KEGG Drug	D02335
PubChem CID	4055
ChEBI	28869
CAS Number	58-27-5

Drug Properties

Molecular Weight	172.05
ALogP	0.2799
MLogP	2.45
XLogP	2.141
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	34.14
RO5 Violation	0