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Propyl propionate

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 f99d0afa-c15f-4f60-8c40-1e73c51262a3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name propyl propanoate
SMILES (Canonical) CCCOC(=O)CC
SMILES (Isomeric) CCCOC(=O)CC
InChI InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChI Key MCSINKKTEDDPNK-UHFFFAOYSA-N
Popularity 228 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O2
Molecular Weight 116.16 g/mol
Exact Mass 116.083729621 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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Propyl propanoate
106-36-5
Propanoic acid, propyl ester
n-Propyl propionate
n-Propyl propanoate
Propionic acid, propyl ester
n-Propyl n-propionate
Propylester kyseliny propionove
FEMA No. 2958
Propionic Acid Propyl Ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Propyl propionate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.9200 92.00%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6108 61.08%
OATP2B1 inhibitior - 0.8303 83.03%
OATP1B1 inhibitior + 0.9525 95.25%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8957 89.57%
P-glycoprotein inhibitior - 0.9856 98.56%
P-glycoprotein substrate - 0.9757 97.57%
CYP3A4 substrate - 0.6595 65.95%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9575 95.75%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9209 92.09%
CYP1A2 inhibition - 0.5758 57.58%
CYP2C8 inhibition - 0.9182 91.82%
CYP inhibitory promiscuity - 0.8239 82.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5696 56.96%
Eye corrosion + 0.9854 98.54%
Eye irritation + 0.9878 98.78%
Skin irritation - 0.7341 73.41%
Skin corrosion - 0.9960 99.60%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7655 76.55%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation + 0.7236 72.36%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5681 56.81%
Acute Oral Toxicity (c) IV 0.4884 48.84%
Estrogen receptor binding - 0.9548 95.48%
Androgen receptor binding - 0.9227 92.27%
Thyroid receptor binding - 0.9387 93.87%
Glucocorticoid receptor binding - 0.9488 94.88%
Aromatase binding - 0.9071 90.71%
PPAR gamma - 0.8916 89.16%
Honey bee toxicity - 0.9801 98.01%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity - 0.6732 67.32%
Fish aquatic toxicity + 0.8890 88.90%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.54% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.78% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.79% 97.25%

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.
Fragaria × ananassa
Tagetes minuta

Cross-Links

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PubChem 7803
LOTUS LTS0038789
wikiData Q3119221