NPASS drugs

Drug Information

Drug ID:	NPD9493
Drug Name:	Methyl Salicylate
Molecular Formula:	C8H8O3
Canonical SMILES:	COC(=O)c1ccccc1O
Standard InCHI:	InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Standard InCHIKey:	OSWPMRLSEDHDFF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9493

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	167
0.1-0.2	996
0.2-0.3	2764
0.3-0.4	6455
0.4-0.5	7051
0.5-0.6	3640
0.6-0.7	6892
0.7-0.8	2675
0.8-0.85	190
0.85-0.9	46
0.9-0.95	9
0.95-1	5

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	NPC128825
High Similarity	0.9818	NPC94637
High Similarity	0.973	NPC328459
High Similarity	0.973	NPC90522
High Similarity	0.9643	NPC72977
High Similarity	0.9469	NPC233282
High Similarity	0.9259	NPC100551
High Similarity	0.9196	NPC188907
High Similarity	0.9189	NPC211421
High Similarity	0.9153	NPC4164

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	152.05
ALogP	-0.4491
MLogP	2.01
XLogP	2.585
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	46.53
RO5 Violation	0