(5R)-5-benzyloxolan-2-one

Details

• Internal ID: 1df39fca-a145-430c-a539-8d79e732961e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-benzyloxolan-2-one
• SMILES (Canonical): C1CC(=O)OC1CC2=CC=CC=C2
• SMILES (Isomeric): C1CC(=O)O[C@H]1CC2=CC=CC=C2
• InChI: InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1
• InChI Key: OJKCYERWEGKEIS-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9242	92.42%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4885	48.85%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9181	91.81%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9791	97.91%
CYP3A4 substrate	-	0.6190	61.90%
CYP2C9 substrate	+	0.5733	57.33%
CYP2D6 substrate	-	0.7891	78.91%
CYP3A4 inhibition	-	0.9223	92.23%
CYP2C9 inhibition	-	0.7139	71.39%
CYP2C19 inhibition	+	0.6355	63.55%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8174	81.74%
CYP2C8 inhibition	-	0.7905	79.05%
CYP inhibitory promiscuity	-	0.7864	78.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	+	0.6471	64.71%
Eye irritation	+	0.9012	90.12%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5955	59.55%
Micronuclear	-	0.9315	93.15%
Hepatotoxicity	+	0.6931	69.31%
skin sensitisation	-	0.7055	70.55%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5566	55.66%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6574	65.74%
Acute Oral Toxicity (c)	III	0.8820	88.20%
Estrogen receptor binding	-	0.9022	90.22%
Androgen receptor binding	-	0.7376	73.76%
Thyroid receptor binding	-	0.9338	93.38%
Glucocorticoid receptor binding	-	0.8480	84.80%
Aromatase binding	-	0.6341	63.41%
PPAR gamma	-	0.6603	66.03%
Honey bee toxicity	-	0.9441	94.41%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7100	71.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.69%	97.64%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.68%	98.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.52%	96.25%

Plants that contains it

• Picea rubens

Cross-Links

• PubChem: 54153512
• LOTUS: LTS0208063
• wikiData: Q105193129