NPASS drugs

Drug Information

Drug ID:	NPD919
Drug Name:	Methoxsalen
Molecular Formula:	C12H8O4
Canonical SMILES:	COc1c2oc(=O)ccc2cc2c1occ2
Standard InCHI:	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Standard InCHIKey:	QXKHYNVANLEOEG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD919

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	336
0.1-0.2	1457
0.2-0.3	3327
0.3-0.4	7334
0.4-0.5	5381
0.5-0.6	2873
0.6-0.7	4506
0.7-0.8	4719
0.8-0.85	834
0.85-0.9	92
0.9-0.95	19
0.95-1	12

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC33320
High Similarity	0.9934	NPC243509
High Similarity	0.9868	NPC216092
High Similarity	0.974	NPC179464
High Similarity	0.9677	NPC173149
High Similarity	0.9677	NPC179015
High Similarity	0.9675	NPC234536
High Similarity	0.9675	NPC78612
High Similarity	0.9615	NPC67450
High Similarity	0.9615	NPC210460

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DAP000996
DrugBank	DB00553
ChEMBL	CHEMBL416
IUPHAR/BPS
PharmaGKB	PA450433
KEGG Drug	D00139
PubChem CID	4114
ChEBI	18358
CAS Number	298-81-7

Drug Properties

Molecular Weight	216.04
ALogP	0.0641
MLogP	2.34
XLogP	1.69
HDA	1
HBD	0
Rotatable Bonds	2
TPSA	48.67
RO5 Violation	0