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2-Acetylnaphthalene

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0717a834-b972-49e2-907d-9bac2c7b9305
Taxonomy Benzenoids > Naphthalenes
IUPAC Name 1-naphthalen-2-ylethanone
SMILES (Canonical) CC(=O)C1=CC2=CC=CC=C2C=C1
SMILES (Isomeric) CC(=O)C1=CC2=CC=CC=C2C=C1
InChI InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChI Key XSAYZAUNJMRRIR-UHFFFAOYSA-N
Popularity 334 references in papers

Physical and Chemical Properties

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Molecular Formula C12H10O
Molecular Weight 170.21 g/mol
Exact Mass 170.073164938 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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2-Acetonaphthone
93-08-3
2'-Acetonaphthone
1-(naphthalen-2-yl)ethanone
Methyl 2-naphthyl ketone
Ethanone, 1-(2-naphthalenyl)-
Acetonaphthone
1-(2-Naphthyl)ethanone
2-Naphthyl methyl ketone
Methyl beta-naphthyl ketone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Acetylnaphthalene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8724 87.24%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.4801 48.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9564 95.64%
OATP1B3 inhibitior + 0.9758 97.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5721 57.21%
P-glycoprotein inhibitior - 0.9704 97.04%
P-glycoprotein substrate - 0.9786 97.86%
CYP3A4 substrate - 0.7285 72.85%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.7670 76.70%
CYP3A4 inhibition - 0.8963 89.63%
CYP2C9 inhibition - 0.9560 95.60%
CYP2C19 inhibition - 0.8046 80.46%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition + 0.9225 92.25%
CYP2C8 inhibition - 0.8399 83.99%
CYP inhibitory promiscuity - 0.5160 51.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5138 51.38%
Eye corrosion - 0.7584 75.84%
Eye irritation + 0.9831 98.31%
Skin irritation + 0.6859 68.59%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6528 65.28%
Micronuclear - 0.7191 71.91%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation + 0.8496 84.96%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.6090 60.90%
Acute Oral Toxicity (c) III 0.8223 82.23%
Estrogen receptor binding - 0.7431 74.31%
Androgen receptor binding + 0.6721 67.21%
Thyroid receptor binding - 0.8521 85.21%
Glucocorticoid receptor binding - 0.6277 62.77%
Aromatase binding - 0.6481 64.81%
PPAR gamma - 0.8987 89.87%
Honey bee toxicity - 0.9859 98.59%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9109 91.09%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4208 P20618 Proteasome component C5 90.58% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.20% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.60% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.05% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Acorus calamus
Acorus calamus var. angustatus
Acorus gramineus

Cross-Links

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PubChem 7122
NPASS NPC277277