NPASS drugs

Drug Information

Drug ID:	NPD3172
Drug Name:	Alpha-Linolenic Acid
Molecular Formula:	C18H30O2
Canonical SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Standard InCHIKey:	DTOSIQBPPRVQHS-PDBXOOCHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3172

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	55
0.1-0.2	1197
0.2-0.3	8560
0.3-0.4	10954
0.4-0.5	6165
0.5-0.6	3143
0.6-0.7	611
0.7-0.8	126
0.8-0.85	24
0.85-0.9	23
0.9-0.95	14
0.95-1	18

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC36061
High Similarity	1.0	NPC294548
High Similarity	1.0	NPC1813
High Similarity	1.0	NPC139029
High Similarity	0.98	NPC424
High Similarity	0.98	NPC88966
High Similarity	0.98	NPC87564
High Similarity	0.98	NPC6095
High Similarity	0.98	NPC25417
High Similarity	0.98	NPC154245

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD
DrugBank	DB00132
ChEMBL	CHEMBL8739
IUPHAR/BPS
PharmaGKB	PA449384
KEGG Drug
PubChem CID
ChEBI	27432
CAS Number	463-40-1

Drug Properties

Molecular Weight	278.22
ALogP	-0.0979
MLogP	3.22
XLogP	7.538
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	37.3
RO5 Violation	2