[1,4]Benzoxazino[3,2-b][1,4]benzoxazine, 5a,6,11a,12-tetrahydro-5a,11a-dimethyl-

Details

• Internal ID: 0fc1e294-25c3-4e8c-b9c1-7778311bde95
• Taxonomy: Organoheterocyclic compounds > Benzoxazines
• IUPAC Name: 5a,11a-dimethyl-6,12-dihydro-[1,4]benzoxazino[3,2-b][1,4]benzoxazine
• InChI: InChI=1S/C16H16N2O2/c1-15-16(2,18-12-8-4-5-9-13(12)19-15)20-14-10-6-3-7-11(14)17-15/h3-10,17-18H,1-2H3
• InChI Key: MRJVYODCYFNXFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆N₂O₂
• Molecular Weight: 268.31 g/mol
• Exact Mass: 268.121177757 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• [1,4]Benzoxazino[3,2-b][1,4]benzoxazine, 5a,6,11a,12-tetrahydro-5a,11a-dimethyl-
• 5a,11a-Dimethyl-5a,6,11a,12-tetrahydro[1,4]benzoxazino[3,2-b][1,4]benzoxazine #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9548	95.48%
Caco-2	+	0.8712	87.12%
Blood Brain Barrier	+	0.7629	76.29%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6052	60.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6221	62.21%
P-glycoprotein inhibitior	-	0.7920	79.20%
P-glycoprotein substrate	-	0.9414	94.14%
CYP3A4 substrate	-	0.6485	64.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7039	70.39%
CYP3A4 inhibition	-	0.8042	80.42%
CYP2C9 inhibition	-	0.5190	51.90%
CYP2C19 inhibition	+	0.6763	67.63%
CYP2D6 inhibition	-	0.8711	87.11%
CYP1A2 inhibition	+	0.7290	72.90%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	+	0.8347	83.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6774	67.74%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.6778	67.78%
Skin irritation	-	0.7329	73.29%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5460	54.60%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7476	74.76%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	+	0.8911	89.11%
Androgen receptor binding	+	0.5238	52.38%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	-	0.7519	75.19%
Aromatase binding	+	0.8830	88.30%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.5201	52.01%

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	95.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.95%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	84.79%	92.97%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.13%	85.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.87%	89.44%
CHEMBL221	P23219	Cyclooxygenase-1	81.97%	90.17%
CHEMBL4208	P20618	Proteasome component C5	81.94%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 595208
• LOTUS: LTS0180330
• wikiData: Q104172006