2,2-Dimethyl-5-(prop-1-en-2-yl)furan-3(2H)-one

Details

• Internal ID: fa9516a0-4cc5-4855-bb48-371a435bacfe
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2,2-dimethyl-5-prop-1-en-2-ylfuran-3-one
• SMILES (Canonical): CC(=C)C1=CC(=O)C(O1)(C)C
• SMILES (Isomeric): CC(=C)C1=CC(=O)C(O1)(C)C
• InChI: InChI=1S/C9H12O2/c1-6(2)7-5-8(10)9(3,4)11-7/h5H,1H2,2-4H3
• InChI Key: VWYXQUPAIXACOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19 g/mol
• Exact Mass: 152.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• NSC301175
• DTXSID60316235
• NSC-301175
• 2,2-Dimethyl-5-(prop-1-en-2-yl)furan-3(2H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8417	84.17%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6195	61.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9512	95.12%
P-glycoprotein substrate	-	0.9737	97.37%
CYP3A4 substrate	-	0.6143	61.43%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.9338	93.38%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	-	0.7774	77.74%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.6817	68.17%
CYP2C8 inhibition	-	0.9674	96.74%
CYP inhibitory promiscuity	+	0.5102	51.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.4647	46.47%
Eye corrosion	-	0.7166	71.66%
Eye irritation	+	0.9554	95.54%
Skin irritation	+	0.4928	49.28%
Skin corrosion	-	0.8700	87.00%
Ames mutagenesis	-	0.7782	77.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.6148	61.48%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8427	84.27%
skin sensitisation	+	0.7845	78.45%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7805	78.05%
Acute Oral Toxicity (c)	III	0.7407	74.07%
Estrogen receptor binding	-	0.9324	93.24%
Androgen receptor binding	-	0.8136	81.36%
Thyroid receptor binding	-	0.7927	79.27%
Glucocorticoid receptor binding	-	0.9221	92.21%
Aromatase binding	-	0.8419	84.19%
PPAR gamma	-	0.8947	89.47%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8033	80.33%

Targets

Proven Targets:

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	95.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.82%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.79%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

• Commiphora kataf

Cross-Links

• PubChem: 327179
• LOTUS: LTS0266799
• wikiData: Q82069908