(R)-4-Hydroxyoxetan-2-one

Details

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Internal ID f47fc115-2f20-4ce5-b9a7-0a1931b21f07
Taxonomy Organoheterocyclic compounds > Lactones > Beta propiolactones
IUPAC Name (4R)-4-hydroxyoxetan-2-one
SMILES (Canonical) C1C(OC1=O)O
SMILES (Isomeric) C1[C@@H](OC1=O)O
InChI InChI=1S/C3H4O3/c4-2-1-3(5)6-2/h2,4H,1H2/t2-/m1/s1
InChI Key VZNKYYYANZLXLS-UWTATZPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C3H4O3
Molecular Weight 88.06 g/mol
Exact Mass 88.016043985 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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2382531-50-0

2D Structure

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2D Structure of (R)-4-Hydroxyoxetan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9602 96.02%
Caco-2 - 0.5699 56.99%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6321 63.21%
OATP2B1 inhibitior - 0.8681 86.81%
OATP1B1 inhibitior + 0.9611 96.11%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9607 96.07%
P-glycoprotein inhibitior - 0.9835 98.35%
P-glycoprotein substrate - 0.9906 99.06%
CYP3A4 substrate - 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8381 83.81%
CYP3A4 inhibition - 0.9631 96.31%
CYP2C9 inhibition - 0.9520 95.20%
CYP2C19 inhibition - 0.8990 89.90%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9230 92.30%
CYP2C8 inhibition - 0.9976 99.76%
CYP inhibitory promiscuity - 0.9954 99.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7815 78.15%
Carcinogenicity (trinary) Non-required 0.3793 37.93%
Eye corrosion + 0.7531 75.31%
Eye irritation + 0.9779 97.79%
Skin irritation + 0.8251 82.51%
Skin corrosion + 0.7693 76.93%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7866 78.66%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.7166 71.66%
skin sensitisation - 0.8254 82.54%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.6604 66.04%
Acute Oral Toxicity (c) III 0.7032 70.32%
Estrogen receptor binding - 0.9506 95.06%
Androgen receptor binding - 0.8525 85.25%
Thyroid receptor binding - 0.8599 85.99%
Glucocorticoid receptor binding - 0.9234 92.34%
Aromatase binding - 0.8899 88.99%
PPAR gamma - 0.8695 86.95%
Honey bee toxicity - 0.9148 91.48%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.8690 86.90%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.04% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.12% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.81% 99.23%

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.
Synsepalum dulcificum

Cross-Links

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PubChem 133613436
LOTUS LTS0135208
wikiData Q105299876