(5S)-5-[(Z)-but-1-enyl]oxolan-2-one

Details

• Internal ID: 93582c0f-711d-475a-ab52-0d29f934aee8
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5S)-5-[(Z)-but-1-enyl]oxolan-2-one
• SMILES (Canonical): CCC=CC1CCC(=O)O1
• SMILES (Isomeric): CC/C=C\[C@@H]1CCC(=O)O1
• InChI: InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h3-4,7H,2,5-6H2,1H3/b4-3-/t7-/m1/s1
• InChI Key: OIFWIMMVESHKCW-KFOINNEUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₂
• Molecular Weight: 140.18 g/mol
• Exact Mass: 140.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.66
• 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	+	1.0000	100.00%
Caco-2	+	0.7521	75.21%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5823	58.23%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9192	91.92%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.9458	94.58%
CYP3A4 substrate	-	0.6215	62.15%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.9370	93.70%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	-	0.6430	64.30%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.7411	74.11%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.7906	79.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5624	56.24%
Eye corrosion	+	0.8021	80.21%
Eye irritation	+	0.9195	91.95%
Skin irritation	+	0.5180	51.80%
Skin corrosion	-	0.9133	91.33%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6804	68.04%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.6051	60.51%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6790	67.90%
Acute Oral Toxicity (c)	III	0.9252	92.52%
Estrogen receptor binding	-	0.9471	94.71%
Androgen receptor binding	-	0.9140	91.40%
Thyroid receptor binding	-	0.7769	77.69%
Glucocorticoid receptor binding	-	0.8593	85.93%
Aromatase binding	-	0.7539	75.39%
PPAR gamma	-	0.7714	77.14%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5565	55.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.03%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.92%	90.08%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.22%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.46%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.18%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163092536
• LOTUS: LTS0212945
• wikiData: Q105192490