4-butyl-3H-2-benzofuran-1-one

Details

• Internal ID: d6a80387-0a2d-4876-9f7f-aafff70d6e99
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 4-butyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1=C2COC(=O)C2=CC=C1
• SMILES (Isomeric): CCCCC1=C2COC(=O)C2=CC=C1
• InChI: InChI=1S/C12H14O2/c1-2-3-5-9-6-4-7-10-11(9)8-14-12(10)13/h4,6-7H,2-3,5,8H2,1H3
• InChI Key: YQLGENBURLRDTM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.70
• 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	+	0.9507	95.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.4455	44.55%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7521	75.21%
P-glycoprotein inhibitior	-	0.9654	96.54%
P-glycoprotein substrate	-	0.7009	70.09%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8331	83.31%
CYP3A4 inhibition	-	0.8883	88.83%
CYP2C9 inhibition	+	0.5202	52.02%
CYP2C19 inhibition	+	0.7628	76.28%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	+	0.7464	74.64%
CYP2C8 inhibition	-	0.8828	88.28%
CYP inhibitory promiscuity	-	0.7519	75.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6613	66.13%
Eye corrosion	-	0.7644	76.44%
Eye irritation	+	0.9363	93.63%
Skin irritation	-	0.6645	66.45%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5075	50.75%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5070	50.70%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6735	67.35%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7173	71.73%
Acute Oral Toxicity (c)	III	0.8117	81.17%
Estrogen receptor binding	-	0.5554	55.54%
Androgen receptor binding	+	0.5526	55.26%
Thyroid receptor binding	-	0.6558	65.58%
Glucocorticoid receptor binding	-	0.7116	71.16%
Aromatase binding	-	0.7712	77.12%
PPAR gamma	-	0.5801	58.01%
Honey bee toxicity	-	0.9781	97.81%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	95.03%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.78%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.69%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.43%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.51%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.45%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.68%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.81%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.51%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.62%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.18%	92.08%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 141055776
• LOTUS: LTS0021912
• wikiData: Q105352272