10,11-Dihydro-4-methoxy-dibenz[b,f]oxepin-2-ol

Details

• Internal ID: b70f07c8-1897-4e09-8fac-24174e7dcbaa
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1-methoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-ol
• SMILES (Canonical): COC1=CC(=CC2=C1OC3=CC=CC=C3CC2)O
• SMILES (Isomeric): COC1=CC(=CC2=C1OC3=CC=CC=C3CC2)O
• InChI: InChI=1S/C15H14O3/c1-17-14-9-12(16)8-11-7-6-10-4-2-3-5-13(10)18-15(11)14/h2-5,8-9,16H,6-7H2,1H3
• InChI Key: OZBWMOVXDLPRHR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• BDBM50479916
• 10,11-Dihydro-4-methoxy-dibenz[b,f]oxepin-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.8001	80.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6736	67.36%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9839	98.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5312	53.12%
P-glycoprotein inhibitior	-	0.8794	87.94%
P-glycoprotein substrate	-	0.9258	92.58%
CYP3A4 substrate	+	0.5272	52.72%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	+	0.5387	53.87%
CYP3A4 inhibition	-	0.8920	89.20%
CYP2C9 inhibition	-	0.6476	64.76%
CYP2C19 inhibition	+	0.7373	73.73%
CYP2D6 inhibition	-	0.8516	85.16%
CYP1A2 inhibition	+	0.9008	90.08%
CYP2C8 inhibition	+	0.6483	64.83%
CYP inhibitory promiscuity	-	0.5144	51.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4386	43.86%
Eye corrosion	-	0.9517	95.17%
Eye irritation	+	0.8613	86.13%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6654	66.54%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6096	60.96%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.6184	61.84%
Androgen receptor binding	+	0.6252	62.52%
Thyroid receptor binding	+	0.5771	57.71%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	+	0.6333	63.33%
PPAR gamma	+	0.5917	59.17%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7351	73.51%
Fish aquatic toxicity	+	0.6469	64.69%

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	98.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.44%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.60%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.46%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.65%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.56%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.10%	91.00%

Plants that contains it

• Dioscorea oppositifolia

Cross-Links

• PubChem: 44572329
• NPASS: NPC63179
• LOTUS: LTS0020811
• wikiData: Q105203672