4-(1-Hydroxyethyl)-gamma-butanolactone

Details

Top
Internal ID 91d84132-26fe-4fab-8c18-539dbaf0a023
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 4-(1-hydroxyethyl)oxolan-2-one
SMILES (Canonical) CC(C1CC(=O)OC1)O
SMILES (Isomeric) CC(C1CC(=O)OC1)O
InChI InChI=1S/C6H10O3/c1-4(7)5-2-6(8)9-3-5/h4-5,7H,2-3H2,1H3
InChI Key SDQNMZALKPBELF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C6H10O3
Molecular Weight 130.14 g/mol
Exact Mass 130.062994177 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
4-(1-hydroxyethyl)oxolan-2-one
3-(1-hydroxyethyl)butanolide
CHEBI:87296
SDQNMZALKPBELF-UHFFFAOYSA-N
4-(1-Hydroxyethyl)-.gamma.-Butyrolactone
Q27159501

2D Structure

Top
2D Structure of 4-(1-Hydroxyethyl)-gamma-butanolactone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.6622 66.22%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior - 0.8480 84.80%
OATP1B1 inhibitior + 0.9541 95.41%
OATP1B3 inhibitior + 0.9609 96.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9216 92.16%
P-glycoprotein inhibitior - 0.9827 98.27%
P-glycoprotein substrate - 0.8829 88.29%
CYP3A4 substrate - 0.6869 68.69%
CYP2C9 substrate - 0.5888 58.88%
CYP2D6 substrate - 0.8457 84.57%
CYP3A4 inhibition - 0.9831 98.31%
CYP2C9 inhibition - 0.9391 93.91%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.9676 96.76%
CYP1A2 inhibition - 0.8207 82.07%
CYP2C8 inhibition - 0.9955 99.55%
CYP inhibitory promiscuity - 0.9768 97.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion + 0.6268 62.68%
Eye irritation + 0.9594 95.94%
Skin irritation + 0.5351 53.51%
Skin corrosion - 0.6697 66.97%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8278 82.78%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6180 61.80%
skin sensitisation - 0.9315 93.15%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.4635 46.35%
Acute Oral Toxicity (c) III 0.6674 66.74%
Estrogen receptor binding - 0.9113 91.13%
Androgen receptor binding - 0.9074 90.74%
Thyroid receptor binding - 0.9170 91.70%
Glucocorticoid receptor binding - 0.8063 80.63%
Aromatase binding - 0.8984 89.84%
PPAR gamma - 0.8255 82.55%
Honey bee toxicity - 0.8784 87.84%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity - 0.5449 54.49%

Targets

Top

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.66% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.02% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.63% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.72% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.63% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%

Plants that contains it

Top
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.
Vitis vinifera

Cross-Links

Top
PubChem 12664706
LOTUS LTS0038934
wikiData Q27159501