N-methyl-2-(1,2,10-trimethoxybenzo[b][1]benzoxepin-7-yl)ethanamine

Details

• Internal ID: 2eb39d79-f083-4f75-8ab2-d8c0bf8e2def
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: N-methyl-2-(1,2,10-trimethoxybenzo[b][1]benzoxepin-7-yl)ethanamine
• InChI: InChI=1S/C20H23NO4/c1-21-12-11-13-6-9-16(22-2)19-15(13)8-5-14-7-10-17(23-3)20(24-4)18(14)25-19/h5-10,21H,11-12H2,1-4H3
• InChI Key: JADHMUPTWPBTMT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₃NO₄
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.16270821 g/mol
• Topological Polar Surface Area (TPSA): 49.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9282	92.82%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4769	47.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9125	91.25%
P-glycoprotein inhibitior	+	0.7226	72.26%
P-glycoprotein substrate	+	0.5323	53.23%
CYP3A4 substrate	+	0.5795	57.95%
CYP2C9 substrate	-	0.6181	61.81%
CYP2D6 substrate	+	0.5849	58.49%
CYP3A4 inhibition	+	0.6024	60.24%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.8556	85.56%
CYP2D6 inhibition	-	0.5944	59.44%
CYP1A2 inhibition	-	0.5445	54.45%
CYP2C8 inhibition	+	0.6670	66.70%
CYP inhibitory promiscuity	-	0.7568	75.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.6974	69.74%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.6950	69.50%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8384	83.84%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5749	57.49%
skin sensitisation	-	0.8235	82.35%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6172	61.72%
Acute Oral Toxicity (c)	II	0.4635	46.35%
Estrogen receptor binding	+	0.8160	81.60%
Androgen receptor binding	+	0.6451	64.51%
Thyroid receptor binding	+	0.7911	79.11%
Glucocorticoid receptor binding	+	0.8246	82.46%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	+	0.5756	57.56%
Honey bee toxicity	-	0.7889	78.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8172	81.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.30%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.13%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	86.91%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.07%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.07%	96.00%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	83.09%	86.79%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	82.82%	95.39%
CHEMBL4208	P20618	Proteasome component C5	81.42%	90.00%

Plants that contains it

• Sarcocapnos enneaphylla

Cross-Links

• PubChem: 13857094
• LOTUS: LTS0203623
• wikiData: Q105123695