NPASS drugs

Drug Information

Drug ID:	NPD8857
Drug Name:	Levulinic Acid
Molecular Formula:	C5H8O3
Canonical SMILES:	CC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Standard InCHIKey:	JOOXCMJARBKPKM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8857

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	817
0.1-0.2	14473
0.2-0.3	9874
0.3-0.4	4661
0.4-0.5	674
0.5-0.6	277
0.6-0.7	85
0.7-0.8	23
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	1

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	NPC7814
High Similarity	0.8788	NPC127142
High Similarity	0.871	NPC248139
High Similarity	0.871	NPC174368
High Similarity	0.8571	NPC317945
Intermediate Similarity	0.8056	NPC109026
Intermediate Similarity	0.7949	NPC289686
Intermediate Similarity	0.7941	NPC175342
Intermediate Similarity	0.7838	NPC38930
Intermediate Similarity	0.7838	NPC128713

Showing 1 to 10 of 170 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB02239
ChEMBL	CHEMBL1235931
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	45630
CAS Number	123-76-2

Drug Properties

Molecular Weight	116.05
ALogP	-0.4241
MLogP	1.68
XLogP	-0.445
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0