N,N-dimethyl-2-(2,3,10-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-7-yl)ethanamine

Details

• Internal ID: e194f70b-eb0b-402e-857b-4b33b8c71f5b
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: N,N-dimethyl-2-(2,3,10-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-7-yl)ethanamine
• SMILES (Canonical): CN(C)CCC1=C2CCC3=CC(=C(C=C3OC2=C(C=C1)OC)OC)OC
• SMILES (Isomeric): CN(C)CCC1=C2CCC3=CC(=C(C=C3OC2=C(C=C1)OC)OC)OC
• InChI: InChI=1S/C21H27NO4/c1-22(2)11-10-14-7-9-17(23-3)21-16(14)8-6-15-12-19(24-4)20(25-5)13-18(15)26-21/h7,9,12-13H,6,8,10-11H2,1-5H3
• InChI Key: JWXOMKCQLJWENT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₇NO₄
• Molecular Weight: 357.40 g/mol
• Exact Mass: 357.19400834 g/mol
• Topological Polar Surface Area (TPSA): 40.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.9183	91.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4490	44.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8597	85.97%
P-glycoprotein inhibitior	+	0.7046	70.46%
P-glycoprotein substrate	-	0.5676	56.76%
CYP3A4 substrate	+	0.6512	65.12%
CYP2C9 substrate	+	0.7825	78.25%
CYP2D6 substrate	+	0.8198	81.98%
CYP3A4 inhibition	-	0.5987	59.87%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.8734	87.34%
CYP2D6 inhibition	-	0.5856	58.56%
CYP1A2 inhibition	-	0.6894	68.94%
CYP2C8 inhibition	-	0.6475	64.75%
CYP inhibitory promiscuity	-	0.8763	87.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7031	70.31%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8978	89.78%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6966	69.66%
skin sensitisation	-	0.8571	85.71%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8500	85.00%
Acute Oral Toxicity (c)	III	0.6032	60.32%
Estrogen receptor binding	+	0.7872	78.72%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	+	0.7085	70.85%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.5770	57.70%
PPAR gamma	+	0.5746	57.46%
Honey bee toxicity	-	0.7385	73.85%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	98.26%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.56%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.70%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.12%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.23%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.90%	89.62%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 14194063
• LOTUS: LTS0025375
• wikiData: Q105136439