gamma-Butyrolactone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0dd50e73-45da-4a74-9535-9815ad064d39
Taxonomy	Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name	oxolan-2-one
SMILES (Canonical)	C1CC(=O)OC1
SMILES (Isomeric)	C1CC(=O)OC1
InChI	InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
InChI Key	YEJRWHAVMIAJKC-UHFFFAOYSA-N
Popularity	8,574 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₆O₂
Molecular Weight	86.09 g/mol
Exact Mass	86.036779430 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	-0.60
Atomic LogP (AlogP)	0.32
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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96-48-0

BUTYROLACTONE

dihydrofuran-2(3H)-one

4-Butyrolactone

4-Butanolide

1,4-Butanolide

2-Oxolanone

4-Hydroxybutyric acid lactone

4-Deoxytetronic acid

Butyrylactone

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.7279	72.79%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6416	64.16%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9708	97.08%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9361	93.61%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9957	99.57%
CYP3A4 substrate	-	0.7263	72.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.9841	98.41%
CYP2C9 inhibition	-	0.8599	85.99%
CYP2C19 inhibition	-	0.8187	81.87%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	-	0.9982	99.82%
CYP inhibitory promiscuity	-	0.9591	95.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6946	69.46%
Eye corrosion	+	0.9843	98.43%
Eye irritation	+	0.9951	99.51%
Skin irritation	+	0.5636	56.36%
Skin corrosion	-	0.8617	86.17%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7777	77.77%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8449	84.49%
skin sensitisation	-	0.9440	94.40%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.8098	80.98%
Estrogen receptor binding	-	0.9526	95.26%
Androgen receptor binding	-	0.9477	94.77%
Thyroid receptor binding	-	0.9327	93.27%
Glucocorticoid receptor binding	-	0.9159	91.59%
Aromatase binding	-	0.8818	88.18%
PPAR gamma	-	0.9040	90.40%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7364	73.64%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%

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.

Aesculus hippocastanum

Lavandula angustifolia subsp. angustifolia

Lycium barbarum