NPASS drugs

Drug Information

Drug ID:	NPD9655
Drug Name:	Azelaic Acid
Molecular Formula:	C9H16O4
Canonical SMILES:	OC(=O)CCCCCCCC(=O)O
Standard InCHI:	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
Standard InCHIKey:	BDJRBEYXGGNYIS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9655

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	335
0.1-0.2	6436
0.2-0.3	13296
0.3-0.4	7279
0.4-0.5	2840
0.5-0.6	480
0.6-0.7	120
0.7-0.8	61
0.8-0.85	18
0.85-0.9	11
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	NPC214610
High Similarity	1.0	NPC183424
High Similarity	1.0	NPC294085
High Similarity	1.0	NPC118968
High Similarity	0.9722	NPC268826
High Similarity	0.9459	NPC279026
High Similarity	0.9459	NPC113928
High Similarity	0.9459	NPC14227
High Similarity	0.9459	NPC301696
High Similarity	0.9459	NPC154186

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP000889
DrugBank	DB00548
ChEMBL	CHEMBL1238
IUPHAR/BPS	7484
PharmaGKB	PA164754850
KEGG Drug	D03034
PubChem CID	2266
ChEBI	48131
CAS Number	123-99-9

Drug Properties

Molecular Weight	188.10
ALogP	-1.85
MLogP	2.01
XLogP	1.713
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	74.6
RO5 Violation	0