SCS-C006168

phenylacetic acid

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Aspergillus spelaeus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus spelaeus

South China Sea · 21.573° N, 109.767° E

DOI: 10.3390/md23060251 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

136.2 Da

Threshold ≤ 500

ALogP

1.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8O2

Molecular Weight:

136.1500 Da

SMILES:

O=C(O)Cc1ccccc1

InChIKey:

                        WLJVXDMOQOGPHL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

Calculated Properties

ALogP:

1.314 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006168

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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