SCS-C008397

4-hydroxyacetophenone

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Xisha Islands · 955 m · 16°24.278'N, 112°10.390'E

DOI: 10.13863/j.issn1001-4454.2012.07.025

Drug-likeness (Lipinski Ro5)

Molecular Weight

136.2 Da

Threshold ≤ 500

ALogP

1.59

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:

CC(=O)c1ccc(O)cc1

InChIKey:

                        TXFPEBPIARQUIG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

Calculated Properties

ALogP:

1.595 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-C008397

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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