NPASS drugs

Drug Information

Drug ID:	NPD920
Drug Name:	5-Methoxypsoralen; Bergapten
Molecular Formula:	C12H8O4
Canonical SMILES:	COc1c2ccc(=O)oc2cc2c1cco2
Standard InCHI:	"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3"
Standard InCHIKey:	BGEBZHIAGXMEMV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD920

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	166627
0.1-0.2	40482
0.2-0.3	3881
0.3-0.4	553
0.4-0.5	116
0.5-0.6	43
0.6-0.7	26
0.7-0.8	5
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	NPC74539
High Similarity	1.0	NPC611442
Intermediate Similarity	0.7059	NPC278010
Intermediate Similarity	0.7059	NPC88445
Intermediate Similarity	0.7059	NPC250769
Intermediate Similarity	0.7059	NPC295608
Intermediate Similarity	0.7059	NPC603418
Remote Similarity	0.6923	NPC303210
Remote Similarity	0.6923	NPC321965
Remote Similarity	0.6923	NPC95472
Remote Similarity	0.6923	NPC169
Remote Similarity	0.6923	NPC60175
Remote Similarity	0.6923	NPC239270
Remote Similarity	0.6923	NPC219104
Remote Similarity	0.6923	NPC130658
Remote Similarity	0.6923	NPC503268
Remote Similarity	0.6923	NPC532757
Remote Similarity	0.6923	NPC597120
Remote Similarity	0.6923	NPC602370
Remote Similarity	0.6923	NPC606700
Remote Similarity	0.6727	NPC190970
Remote Similarity	0.6727	NPC603924
Remote Similarity	0.6667	NPC85128
Remote Similarity	0.6667	NPC546466
Remote Similarity	0.6316	NPC282359
Remote Similarity	0.625	NPC234536
Remote Similarity	0.625	NPC604026
Remote Similarity	0.6207	NPC323755
Remote Similarity	0.6102	NPC79389
Remote Similarity	0.6102	NPC497595
Remote Similarity	0.6	NPC191104
Remote Similarity	0.6	NPC530623
Remote Similarity	0.6	NPC605212
Remote Similarity	0.5902	NPC211253
Remote Similarity	0.5902	NPC236201
Remote Similarity	0.5902	NPC586150
Remote Similarity	0.5882	NPC281835
Remote Similarity	0.5806	NPC582998
Remote Similarity	0.58	NPC304443
Remote Similarity	0.58	NPC551335
Remote Similarity	0.5714	NPC269495
Remote Similarity	0.5714	NPC120118
Remote Similarity	0.5714	NPC294587
Remote Similarity	0.5714	NPC47330
Remote Similarity	0.5714	NPC80083
Remote Similarity	0.5714	NPC67936
Remote Similarity	0.5714	NPC240269
Remote Similarity	0.5714	NPC527901
Remote Similarity	0.5714	NPC585918
Remote Similarity	0.5714	NPC600913
Remote Similarity	0.5692	NPC14822
Remote Similarity	0.5636	NPC30386
Remote Similarity	0.5625	NPC12136
Remote Similarity	0.5625	NPC49009
Remote Similarity	0.5625	NPC535761
Remote Similarity	0.5538	NPC43644
Remote Similarity	0.5538	NPC17785
Remote Similarity	0.5538	NPC299961
Remote Similarity	0.5538	NPC126523
Remote Similarity	0.5538	NPC547705
Remote Similarity	0.5538	NPC594522
Remote Similarity	0.5357	NPC533672
Remote Similarity	0.5345	NPC546324
Remote Similarity	0.5319	NPC51146
Remote Similarity	0.5319	NPC611595
Remote Similarity	0.5254	NPC144288
Remote Similarity	0.5254	NPC329547
Remote Similarity	0.5192	NPC78612
Remote Similarity	0.5172	NPC574162
Remote Similarity	0.5143	NPC161190
Remote Similarity	0.5143	NPC533974
Remote Similarity	0.5143	NPC590644
Remote Similarity	0.5094	NPC591994
Remote Similarity	0.5085	NPC272965
Remote Similarity	0.5085	NPC210460
Remote Similarity	0.5085	NPC536170

Drug Structure

External Identifiers

TTD	DIB009853
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

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