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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD919

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	164499
0.1-0.2	42799
0.2-0.3	3582
0.3-0.4	686
0.4-0.5	108
0.5-0.6	28
0.6-0.7	28
0.7-0.8	5
0.8-0.85	1
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	NPC33320
High Similarity	1.0	NPC611794
Intermediate Similarity	0.814	NPC487850
Intermediate Similarity	0.7609	NPC50427
Intermediate Similarity	0.7292	NPC263446
Intermediate Similarity	0.7143	NPC117731
Intermediate Similarity	0.7	NPC243509
Intermediate Similarity	0.7	NPC607885
Remote Similarity	0.6863	NPC173149
Remote Similarity	0.6863	NPC179015
Remote Similarity	0.6863	NPC215722
Remote Similarity	0.6863	NPC51404
Remote Similarity	0.6863	NPC185905
Remote Similarity	0.6863	NPC83421
Remote Similarity	0.6863	NPC32909
Remote Similarity	0.6863	NPC556478
Remote Similarity	0.6863	NPC556999
Remote Similarity	0.6863	NPC602724
Remote Similarity	0.6863	NPC607455
Remote Similarity	0.6863	NPC609094
Remote Similarity	0.6863	NPC610632
Remote Similarity	0.6604	NPC88057
Remote Similarity	0.6604	NPC532603
Remote Similarity	0.6604	NPC589718
Remote Similarity	0.6481	NPC11890
Remote Similarity	0.6383	NPC234536
Remote Similarity	0.6383	NPC604026
Remote Similarity	0.6364	NPC52223
Remote Similarity	0.6364	NPC591282
Remote Similarity	0.614	NPC591134
Remote Similarity	0.6122	NPC179464
Remote Similarity	0.6034	NPC171263
Remote Similarity	0.6034	NPC297114
Remote Similarity	0.6	NPC520725
Remote Similarity	0.6	NPC593319
Remote Similarity	0.6	NPC608172
Remote Similarity	0.5932	NPC216092
Remote Similarity	0.5932	NPC553451
Remote Similarity	0.5918	NPC594464
Remote Similarity	0.5738	NPC500379
Remote Similarity	0.5645	NPC189095
Remote Similarity	0.5645	NPC539581
Remote Similarity	0.5556	NPC504315
Remote Similarity	0.5556	NPC547177
Remote Similarity	0.5556	NPC580018
Remote Similarity	0.5556	NPC583792
Remote Similarity	0.5469	NPC84524
Remote Similarity	0.5469	NPC518214
Remote Similarity	0.5469	NPC575888
Remote Similarity	0.5439	NPC89591
Remote Similarity	0.5303	NPC478632
Remote Similarity	0.5294	NPC78612
Remote Similarity	0.5224	NPC478631
Remote Similarity	0.5172	NPC67450
Remote Similarity	0.5147	NPC567140
Remote Similarity	0.5139	NPC559141
Remote Similarity	0.5139	NPC564924
Remote Similarity	0.5106	NPC87563
Remote Similarity	0.5106	NPC51146
Remote Similarity	0.5106	NPC600881
Remote Similarity	0.5106	NPC611595
Remote Similarity	0.5102	NPC552129
Remote Similarity	0.5085	NPC309671
Remote Similarity	0.5085	NPC261094

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