3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

Details

• Internal ID: 7bbde9cb-d4ff-45bf-ae79-32a27b7db318
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1C2=C(CCCC2)C(=O)O1
• SMILES (Isomeric): CCCCC1C2=C(CCCC2)C(=O)O1
• InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3
• InChI Key: DFZMOCJBLJBSMV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.7890	78.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.7498	74.98%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8318	83.18%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	-	0.5745	57.45%
CYP2C9 substrate	-	0.6159	61.59%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.7440	74.40%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	+	0.5244	52.44%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	+	0.5662	56.62%
CYP2C8 inhibition	-	0.9281	92.81%
CYP inhibitory promiscuity	-	0.6062	60.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.8050	80.50%
Eye irritation	+	0.9250	92.50%
Skin irritation	-	0.5758	57.58%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6682	66.82%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5021	50.21%
skin sensitisation	+	0.6704	67.04%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4783	47.83%
Acute Oral Toxicity (c)	III	0.7598	75.98%
Estrogen receptor binding	-	0.9019	90.19%
Androgen receptor binding	-	0.6350	63.50%
Thyroid receptor binding	-	0.6823	68.23%
Glucocorticoid receptor binding	-	0.8284	82.84%
Aromatase binding	-	0.8962	89.62%
PPAR gamma	-	0.6661	66.61%
Honey bee toxicity	-	0.9762	97.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.20%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.41%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.58%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.92%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.27%	90.08%

Plants that contains it

• Angelica sinensis
• Apium graveolens
• Conioselinum anthriscoides
• Levisticum officinale

Cross-Links

• PubChem: 5315566
• NPASS: NPC57488