7-[2-(Dimethylamino)ethyl]-2,10-dimethoxybenzo[b][1]benzoxepin-1-ol

Details

• Internal ID: 01936afb-9f3b-464a-b5b0-8acadce6e3ed
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 7-[2-(dimethylamino)ethyl]-2,10-dimethoxybenzo[b][1]benzoxepin-1-ol
• SMILES (Canonical): CN(C)CCC1=C2C=CC3=C(C(=C(C=C3)OC)O)OC2=C(C=C1)OC
• SMILES (Isomeric): CN(C)CCC1=C2C=CC3=C(C(=C(C=C3)OC)O)OC2=C(C=C1)OC
• InChI: InChI=1S/C20H23NO4/c1-21(2)12-11-13-6-10-17(24-4)20-15(13)8-5-14-7-9-16(23-3)18(22)19(14)25-20/h5-10,22H,11-12H2,1-4H3
• InChI Key: OARVGWWKCPQJCG-UHFFFAOYSA-N
• Popularity: 0 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): 51.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.79
• 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	+	0.9648	96.48%
Caco-2	+	0.8934	89.34%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4759	47.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7319	73.19%
P-glycoprotein inhibitior	-	0.4835	48.35%
P-glycoprotein substrate	-	0.5945	59.45%
CYP3A4 substrate	+	0.6562	65.62%
CYP2C9 substrate	+	0.5901	59.01%
CYP2D6 substrate	+	0.6336	63.36%
CYP3A4 inhibition	-	0.5499	54.99%
CYP2C9 inhibition	-	0.5936	59.36%
CYP2C19 inhibition	-	0.8125	81.25%
CYP2D6 inhibition	-	0.5794	57.94%
CYP1A2 inhibition	-	0.5210	52.10%
CYP2C8 inhibition	+	0.5224	52.24%
CYP inhibitory promiscuity	-	0.8700	87.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7939	79.39%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6091	60.91%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8279	82.79%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.8226	82.26%
Androgen receptor binding	+	0.5286	52.86%
Thyroid receptor binding	+	0.7875	78.75%
Glucocorticoid receptor binding	+	0.7995	79.95%
Aromatase binding	+	0.8448	84.48%
PPAR gamma	+	0.5873	58.73%
Honey bee toxicity	-	0.8311	83.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9352	93.52%

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	96.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.23%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.51%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.45%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.04%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.75%	89.62%
CHEMBL4208	P20618	Proteasome component C5	81.13%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%

Plants that contains it

• Sarcocapnos crassifolia
• Sarcocapnos enneaphylla

Cross-Links

• PubChem: 13857092
• LOTUS: LTS0260247
• wikiData: Q105188792