7-[2-(Dimethylamino)ethyl]-2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-10-ol

Details

• Internal ID: e2ad7dff-c9dd-45c0-8900-d29234820e7b
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 7-[2-(dimethylamino)ethyl]-2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-10-ol
• SMILES (Canonical): CN(C)CCC1=C2CCC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC
• SMILES (Isomeric): CN(C)CCC1=C2CCC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC
• InChI: InChI=1S/C20H25NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h6,8,11-12,22H,5,7,9-10H2,1-4H3
• InChI Key: FSHFTBIZLJLROH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₄
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.17835828 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9238	92.38%
Caco-2	+	0.8716	87.16%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5232	52.32%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7156	71.56%
P-glycoprotein inhibitior	-	0.5186	51.86%
P-glycoprotein substrate	-	0.6325	63.25%
CYP3A4 substrate	+	0.6547	65.47%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.6451	64.51%
CYP2C9 inhibition	-	0.7324	73.24%
CYP2C19 inhibition	-	0.8665	86.65%
CYP2D6 inhibition	-	0.6820	68.20%
CYP1A2 inhibition	-	0.6260	62.60%
CYP2C8 inhibition	-	0.5574	55.74%
CYP inhibitory promiscuity	-	0.9012	90.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7241	72.41%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8714	87.14%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.9223	92.23%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7525	75.25%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8599	85.99%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8432	84.32%
Acute Oral Toxicity (c)	III	0.6165	61.65%
Estrogen receptor binding	+	0.7057	70.57%
Androgen receptor binding	+	0.6320	63.20%
Thyroid receptor binding	+	0.7126	71.26%
Glucocorticoid receptor binding	+	0.7554	75.54%
Aromatase binding	-	0.5151	51.51%
PPAR gamma	+	0.6830	68.30%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.9663	96.63%

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	99.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.19%	93.99%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.37%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.85%	99.17%
CHEMBL2535	P11166	Glucose transporter	89.62%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.34%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.30%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.27%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	81.03%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 14194064
• LOTUS: LTS0072221
• wikiData: Q105000632