NPASS drugs

Drug Information

Drug ID:	NPD1651
Drug Name:	Nabumetone
Molecular Formula:	C15H16O2
Canonical SMILES:	COc1ccc2c(c1)ccc(c2)CCC(=O)C
Standard InCHI:	InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
Standard InCHIKey:	BLXXJMDCKKHMKV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1651

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	231
0.1-0.2	1257
0.2-0.3	2155
0.3-0.4	6671
0.4-0.5	6657
0.5-0.6	3335
0.6-0.7	8346
0.7-0.8	2148
0.8-0.85	73
0.85-0.9	15
0.9-0.95	2
0.95-1	0

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	0.916	NPC75432
High Similarity	0.916	NPC111088
High Similarity	0.888	NPC183103
High Similarity	0.8852	NPC474737
High Similarity	0.878	NPC428300
High Similarity	0.8699	NPC177925
High Similarity	0.8649	NPC241224
High Similarity	0.8644	NPC25648
High Similarity	0.8632	NPC283169
High Similarity	0.8618	NPC232387

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB010213; DAP000735
DrugBank	DB00461
ChEMBL	CHEMBL1070
IUPHAR/BPS	7245
PharmaGKB	PA450572
KEGG Drug	D00425
PubChem CID	4409
ChEBI	7443
CAS Number	42924-53-8

Drug Properties

Molecular Weight	228.12
ALogP	-0.2085
MLogP	2.89
XLogP	4.291
HDA	1
HBD	0
Rotatable Bonds	6
TPSA	26.3
RO5 Violation	0