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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD920

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	301
0.1-0.2	1388
0.2-0.3	3092
0.3-0.4	6928
0.4-0.5	6148
0.5-0.6	3188
0.6-0.7	4377
0.7-0.8	4385
0.8-0.85	926
0.85-0.9	111
0.9-0.95	31
0.95-1	15

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC304443
High Similarity	1.0	NPC74539
High Similarity	0.9859	NPC88445
High Similarity	0.979	NPC191104
High Similarity	0.9716	NPC246903
High Similarity	0.9577	NPC208584
High Similarity	0.9574	NPC166858
High Similarity	0.9574	NPC51146
High Similarity	0.9574	NPC313036
High Similarity	0.9524	NPC278010

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB009853
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
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