1-(3,5-Dimethyl-1-benzofuran-6-yl)pent-3-en-1-ol

Details

• Internal ID: 0ef9f91c-1d9e-494b-9e12-124998353eb3
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-(3,5-dimethyl-1-benzofuran-6-yl)pent-3-en-1-ol
• InChI: InChI=1S/C15H18O2/c1-4-5-6-14(16)12-8-15-13(7-10(12)2)11(3)9-17-15/h4-5,7-9,14,16H,6H2,1-3H3
• InChI Key: HDTWJKXKJRROSS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	+	0.7505	75.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3458	34.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8640	86.40%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7850	78.50%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	-	0.8778	87.78%
CYP3A4 substrate	-	0.5422	54.22%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	+	0.3665	36.65%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.9265	92.65%
CYP2C19 inhibition	-	0.6638	66.38%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	+	0.5957	59.57%
CYP2C8 inhibition	-	0.7198	71.98%
CYP inhibitory promiscuity	-	0.5473	54.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.3834	38.34%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9658	96.58%
Skin irritation	-	0.5132	51.32%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3896	38.96%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5537	55.37%
skin sensitisation	+	0.6739	67.39%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9083	90.83%
Acute Oral Toxicity (c)	III	0.7389	73.89%
Estrogen receptor binding	+	0.7321	73.21%
Androgen receptor binding	+	0.5447	54.47%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	-	0.6542	65.42%
Aromatase binding	+	0.5676	56.76%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8987	89.87%

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	93.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.63%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.87%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.44%	95.56%

Plants that contains it

• Euryops arabicus

Cross-Links

• PubChem: 162961994
• LOTUS: LTS0212933
• wikiData: Q105026547