7-[(4-Methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-oxazepine-5,6-diol

Details

• Internal ID: 3eb473b9-37f9-4ec7-8f10-f41c49c42fb4
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 7-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-oxazepine-5,6-diol
• SMILES (Canonical): COC1=CC=C(C=C1)CC2C(C(CN=CO2)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)CC2C(C(CN=CO2)O)O
• InChI: InChI=1S/C13H17NO4/c1-17-10-4-2-9(3-5-10)6-12-13(16)11(15)7-14-8-18-12/h2-5,8,11-13,15-16H,6-7H2,1H3
• InChI Key: PSOWXBQDNJUQLW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.11575802 g/mol
• Topological Polar Surface Area (TPSA): 71.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4933	49.33%
Caco-2	+	0.5939	59.39%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7354	73.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9423	94.23%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7379	73.79%
P-glycoprotein inhibitior	-	0.9587	95.87%
P-glycoprotein substrate	-	0.8541	85.41%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6583	65.83%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.8634	86.34%
CYP1A2 inhibition	-	0.7798	77.98%
CYP2C8 inhibition	-	0.6012	60.12%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8493	84.93%
Skin irritation	-	0.7409	74.09%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6868	68.68%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8812	88.12%
Acute Oral Toxicity (c)	III	0.6605	66.05%
Estrogen receptor binding	-	0.6664	66.64%
Androgen receptor binding	-	0.5821	58.21%
Thyroid receptor binding	-	0.6430	64.30%
Glucocorticoid receptor binding	-	0.6210	62.10%
Aromatase binding	-	0.6237	62.37%
PPAR gamma	-	0.5746	57.46%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.8828	88.28%

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	98.24%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.06%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.81%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.31%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.25%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.18%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.40%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.79%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.22%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.94%	93.99%
CHEMBL226	P30542	Adenosine A1 receptor	81.65%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76447113
• LOTUS: LTS0088156
• wikiData: Q104195372