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

Details

• Internal ID: 60b5ae28-921c-4840-be74-aaeb8eeea145
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 2,10-dimethoxy-7-[2-(methylamino)ethyl]benzo[b][1]benzoxepin-1-ol
• InChI: InChI=1S/C19H21NO4/c1-20-11-10-12-5-9-16(23-3)19-14(12)7-4-13-6-8-15(22-2)17(21)18(13)24-19/h4-9,20-21H,10-11H2,1-3H3
• InChI Key: YGJQFPJAECGKQB-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	+	0.8546	85.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Nucleus	0.3952	39.52%
OATP2B1 inhibitior	-	0.8643	86.43%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7278	72.78%
P-glycoprotein inhibitior	-	0.4377	43.77%
P-glycoprotein substrate	+	0.5775	57.75%
CYP3A4 substrate	+	0.5947	59.47%
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	+	0.7495	74.95%
CYP inhibitory promiscuity	-	0.8432	84.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.7135	71.35%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9373	93.73%
Skin irritation	-	0.7117	71.17%
Skin corrosion	-	0.9094	90.94%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3626	36.26%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.8233	82.33%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6806	68.06%
Acute Oral Toxicity (c)	III	0.4585	45.85%
Estrogen receptor binding	+	0.8840	88.40%
Androgen receptor binding	+	0.6039	60.39%
Thyroid receptor binding	+	0.7950	79.50%
Glucocorticoid receptor binding	+	0.8039	80.39%
Aromatase binding	+	0.7612	76.12%
PPAR gamma	+	0.7467	74.67%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5349	53.49%
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	96.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.34%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.96%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.79%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.57%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.59%	90.20%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.27%	91.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 13857095
• LOTUS: LTS0229527
• wikiData: Q105348119