NPASS drugs

Drug Information

Drug ID:	NPD9491
Drug Name:	Phenylacetic Acid; L-ornithine phenylacetate (injectable, acute hepatic encephalopathy), Ocera
Molecular Formula:	C8H8O2
Canonical SMILES:	OC(=O)Cc1ccccc1
Standard InCHI:	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Standard InCHIKey:	WLJVXDMOQOGPHL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD9491

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	113
0.1-0.2	693
0.2-0.3	2174
0.3-0.4	7691
0.4-0.5	11983
0.5-0.6	6492
0.6-0.7	1393
0.7-0.8	301
0.8-0.85	33
0.85-0.9	6
0.9-0.95	8
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	NPC285773
High Similarity	0.961	NPC127343
High Similarity	0.9506	NPC322387
High Similarity	0.939	NPC329064
High Similarity	0.9259	NPC95965
High Similarity	0.925	NPC44830
High Similarity	0.925	NPC288903
High Similarity	0.9167	NPC274455
High Similarity	0.9167	NPC86670
High Similarity	0.9167	NPC70940

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB002075; DIB007956
DrugBank	DB09269
ChEMBL	CHEMBL1044
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	30745
CAS Number	103-82-2

Drug Properties

Molecular Weight	136.05
ALogP	-0.205
MLogP	2.12
XLogP	3.08
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0