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Propyl butyrate

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 324a3c88-9ce8-48ed-9390-4809a2071dfd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name propyl butanoate
SMILES (Canonical) CCCC(=O)OCCC
SMILES (Isomeric) CCCC(=O)OCCC
InChI InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChI Key HUAZGNHGCJGYNP-UHFFFAOYSA-N
Popularity 196 references in papers

Physical and Chemical Properties

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Molecular Formula C7H14O2
Molecular Weight 130.18 g/mol
Exact Mass 130.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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Propyl butanoate
105-66-8
Butanoic acid, propyl ester
Propyl n-butyrate
Butyric acid, propyl ester
1-Propyl butyrate
n-Propyl-n-butanoate
n-Propyl butyrate
Butyric Acid Propyl Ester
n-Propanol butyrate
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 butyrate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 + 0.9514 95.14%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5910 59.10%
OATP2B1 inhibitior - 0.8263 82.63%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8991 89.91%
P-glycoprotein inhibitior - 0.9776 97.76%
P-glycoprotein substrate - 0.9693 96.93%
CYP3A4 substrate - 0.6542 65.42%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.9281 92.81%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.5703 57.03%
CYP2C8 inhibition - 0.9287 92.87%
CYP inhibitory promiscuity - 0.8364 83.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5573 55.73%
Eye corrosion + 0.9910 99.10%
Eye irritation + 0.9923 99.23%
Skin irritation - 0.7159 71.59%
Skin corrosion - 0.9885 98.85%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6347 63.47%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation + 0.6505 65.05%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding - 0.9697 96.97%
Androgen receptor binding - 0.9405 94.05%
Thyroid receptor binding - 0.9146 91.46%
Glucocorticoid receptor binding - 0.9683 96.83%
Aromatase binding - 0.9213 92.13%
PPAR gamma - 0.9210 92.10%
Honey bee toxicity - 0.9696 96.96%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.5932 59.32%
Fish aquatic toxicity + 0.8692 86.92%

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 95.06% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.87% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 84.16% 90.17%
CHEMBL202 P00374 Dihydrofolate reductase 80.59% 89.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%
CHEMBL2581 P07339 Cathepsin D 80.28% 98.95%

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.
Annona reticulata
Tagetes minuta

Cross-Links

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PubChem 7770
LOTUS LTS0257652
wikiData Q408216