Butylparaben

Details

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Internal ID b7387e94-601f-4117-ad12-5ef8f89ef744
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
IUPAC Name butyl 4-hydroxybenzoate
SMILES (Canonical) CCCCOC(=O)C1=CC=C(C=C1)O
SMILES (Isomeric) CCCCOC(=O)C1=CC=C(C=C1)O
InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Popularity 864 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O3
Molecular Weight 194.23 g/mol
Exact Mass 194.094294304 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Butyl 4-hydroxybenzoate
94-26-8
Butyl paraben
Butyl p-hydroxybenzoate
Butyl parahydroxybenzoate
Nipabutyl
Butoben
Butyl chemosept
Butyl parasept
Tegosept B
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Butylparaben

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 + 0.9545 95.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.9553 95.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9646 96.46%
P-glycoprotein inhibitior - 0.9841 98.41%
P-glycoprotein substrate - 0.8937 89.37%
CYP3A4 substrate - 0.5868 58.68%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8010 80.10%
CYP3A4 inhibition - 0.9487 94.87%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition + 0.7095 70.95%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition + 0.8820 88.20%
CYP2C8 inhibition + 0.8201 82.01%
CYP inhibitory promiscuity - 0.8893 88.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7833 78.33%
Carcinogenicity (trinary) Non-required 0.5938 59.38%
Eye corrosion - 0.8893 88.93%
Eye irritation + 0.9920 99.20%
Skin irritation - 0.6537 65.37%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7322 73.22%
Micronuclear - 0.9426 94.26%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8069 80.69%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6197 61.97%
Acute Oral Toxicity (c) III 0.8010 80.10%
Estrogen receptor binding + 0.8905 89.05%
Androgen receptor binding + 0.8300 83.00%
Thyroid receptor binding - 0.5908 59.08%
Glucocorticoid receptor binding - 0.8738 87.38%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.7026 70.26%
Honey bee toxicity - 0.9947 99.47%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9251 92.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 125.9 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 95.68% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.42% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.18% 90.00%
CHEMBL3891 P07384 Calpain 1 82.43% 93.04%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.72% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 81.52% 91.49%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.32% 100.00%

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.
Strychnos cathayensis

Cross-Links

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PubChem 7184
LOTUS LTS0129096
wikiData Q3302873