NPASS drugs

Drug Information

Drug ID:	NPD3173
Drug Name:	Gamolenic Acid
Molecular Formula:	C18H30O2
Canonical SMILES:	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O
Standard InCHI:	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
Standard InCHIKey:	VZCCETWTMQHEPK-QNEBEIHSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3173

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	52
0.1-0.2	1697
0.2-0.3	11985
0.3-0.4	8986
0.4-0.5	5501
0.5-0.6	2166
0.6-0.7	357
0.7-0.8	87
0.8-0.85	24
0.85-0.9	10
0.9-0.95	22
0.95-1	3

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	NPC5413
High Similarity	1.0	NPC149821
High Similarity	0.9778	NPC207292
High Similarity	0.9375	NPC92114
High Similarity	0.9348	NPC91495
High Similarity	0.9333	NPC117572
High Similarity	0.9184	NPC70387
High Similarity	0.9184	NPC139029
High Similarity	0.9184	NPC36061
High Similarity	0.9184	NPC294548

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001500
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280933
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.22
ALogP	0.4457
MLogP	3.22
XLogP	7.538
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	37.3
RO5 Violation	2