2,3-Dimethoxy-7-[2-(methylamino)ethyl]benzo[b][1]benzoxepin-10-ol

Details

• Internal ID: 024dd1db-b4ba-4aa7-b265-a1f57f558ac9
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 2,3-dimethoxy-7-[2-(methylamino)ethyl]benzo[b][1]benzoxepin-10-ol
• InChI: InChI=1S/C19H21NO4/c1-20-9-8-12-5-7-15(21)19-14(12)6-4-13-10-17(22-2)18(23-3)11-16(13)24-19/h4-7,10-11,20-21H,8-9H2,1-3H3
• InChI Key: PBXJZWDYJMXMLQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₄
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.14705815 g/mol
• Topological Polar Surface Area (TPSA): 60.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.8339	83.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Nucleus	0.3952	39.52%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7588	75.88%
P-glycoprotein inhibitior	-	0.5121	51.21%
P-glycoprotein substrate	+	0.5409	54.09%
CYP3A4 substrate	+	0.5838	58.38%
CYP2C9 substrate	-	0.6153	61.53%
CYP2D6 substrate	+	0.5427	54.27%
CYP3A4 inhibition	-	0.5609	56.09%
CYP2C9 inhibition	-	0.8379	83.79%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.6452	64.52%
CYP1A2 inhibition	-	0.6963	69.63%
CYP2C8 inhibition	+	0.6396	63.96%
CYP inhibitory promiscuity	-	0.8432	84.32%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.7135	71.35%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.7117	71.17%
Skin corrosion	-	0.9094	90.94%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3992	39.92%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6249	62.49%
skin sensitisation	-	0.8233	82.33%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.4585	45.85%
Estrogen receptor binding	+	0.8658	86.58%
Androgen receptor binding	+	0.6796	67.96%
Thyroid receptor binding	+	0.8434	84.34%
Glucocorticoid receptor binding	+	0.7951	79.51%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.8062	80.62%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5049	50.49%
Fish aquatic toxicity	+	0.7776	77.76%

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	98.98%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	96.43%	91.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	90.52%	86.79%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.52%	89.62%
CHEMBL2535	P11166	Glucose transporter	88.34%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.11%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.48%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	83.72%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.53%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.48%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.22%	96.00%

Plants that contains it

• Sarcocapnos crassifolia
• Sarcocapnos enneaphylla

Cross-Links

• PubChem: 13857093
• LOTUS: LTS0262590
• wikiData: Q105205512