NPASS drugs

Drug Information

Drug ID:	NPD2066
Drug Name:	Pelubiprofen
Molecular Formula:	C16H18O3
Canonical SMILES:	OC(=O)C(c1ccc(cc1)/C=C/1CCCCC1=O)C
Standard InCHI:	InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
Standard InCHIKey:	AUZUGWXLBGZUPP-GXDHUFHOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2066

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	138
0.1-0.2	701
0.2-0.3	1376
0.3-0.4	4246
0.4-0.5	9416
0.5-0.6	11386
0.6-0.7	3025
0.7-0.8	540
0.8-0.85	50
0.85-0.9	8
0.9-0.95	4
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	0.913	NPC70940
High Similarity	0.913	NPC86670
High Similarity	0.913	NPC274455
High Similarity	0.9082	NPC329556
High Similarity	0.8804	NPC322387
High Similarity	0.88	NPC329282
High Similarity	0.8762	NPC471721
High Similarity	0.86	NPC304873
High Similarity	0.86	NPC25458
High Similarity	0.8529	NPC105899

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB014095
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	258.13
ALogP	-0.4154
MLogP	2.89
XLogP	4.035
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0