2-(5-Methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol

Details

• Internal ID: ea6a5026-9cee-4fd4-86a1-7457953c259c
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 2-(5-methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol
• SMILES (Canonical): CC(C)(C1CC2=CC(=C3C=COC=CC3=C2O1)OC)O
• SMILES (Isomeric): CC(C)(C1CC2=CC(=C3C=COC=CC3=C2O1)OC)O
• InChI: InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3
• InChI Key: SOTPZHKVANVGAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7633	76.33%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6680	66.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5055	50.55%
P-glycoprotein inhibitior	-	0.8349	83.49%
P-glycoprotein substrate	-	0.7568	75.68%
CYP3A4 substrate	+	0.5548	55.48%
CYP2C9 substrate	-	0.5989	59.89%
CYP2D6 substrate	+	0.3494	34.94%
CYP3A4 inhibition	-	0.5580	55.80%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.6205	62.05%
CYP2D6 inhibition	-	0.7923	79.23%
CYP1A2 inhibition	-	0.5969	59.69%
CYP2C8 inhibition	-	0.6625	66.25%
CYP inhibitory promiscuity	-	0.7022	70.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9119	91.19%
Carcinogenicity (trinary)	Non-required	0.4370	43.70%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.6391	63.91%
Skin irritation	-	0.7104	71.04%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7741	77.41%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.5485	54.85%
skin sensitisation	-	0.6900	69.00%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7860	78.60%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.8892	88.92%
Androgen receptor binding	+	0.5277	52.77%
Thyroid receptor binding	+	0.6580	65.80%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	+	0.6613	66.13%
PPAR gamma	+	0.8078	80.78%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7051	70.51%
Fish aquatic toxicity	+	0.8524	85.24%

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	95.59%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.17%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.19%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.19%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.02%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.31%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.93%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.09%	96.86%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.28%	89.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.67%	97.25%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.40%	89.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.27%	100.00%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 21603445
• LOTUS: LTS0047209
• wikiData: Q105257190