1',2-Dimethylspiro[1,2-dihydro-3,1-benzoxazine-4,3'-pyrrolidine]-2'-one

Details

• Internal ID: 266a5944-6da9-45dd-9d26-d2f946415268
• Taxonomy: Organoheterocyclic compounds > Benzoxazines
• IUPAC Name: 1',2-dimethylspiro[1,2-dihydro-3,1-benzoxazine-4,3'-pyrrolidine]-2'-one
• SMILES (Canonical): CC1NC2=CC=CC=C2C3(O1)CCN(C3=O)C
• SMILES (Isomeric): CC1NC2=CC=CC=C2C3(O1)CCN(C3=O)C
• InChI: InChI=1S/C13H16N2O2/c1-9-14-11-6-4-3-5-10(11)13(17-9)7-8-15(2)12(13)16/h3-6,9,14H,7-8H2,1-2H3
• InChI Key: ZZQJONOINPRMQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₂
• Molecular Weight: 232.28 g/mol
• Exact Mass: 232.121177757 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9390	93.90%
Caco-2	+	0.8233	82.33%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5137	51.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5564	55.64%
BSEP inhibitior	-	0.9403	94.03%
P-glycoprotein inhibitior	-	0.9870	98.70%
P-glycoprotein substrate	-	0.6265	62.65%
CYP3A4 substrate	+	0.5611	56.11%
CYP2C9 substrate	-	0.8228	82.28%
CYP2D6 substrate	-	0.7596	75.96%
CYP3A4 inhibition	-	0.6921	69.21%
CYP2C9 inhibition	-	0.7175	71.75%
CYP2C19 inhibition	-	0.6624	66.24%
CYP2D6 inhibition	-	0.5854	58.54%
CYP1A2 inhibition	-	0.5554	55.54%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.7639	76.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9971	99.71%
Skin irritation	-	0.7879	78.79%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3865	38.65%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5142	51.42%
Acute Oral Toxicity (c)	III	0.5025	50.25%
Estrogen receptor binding	-	0.6686	66.86%
Androgen receptor binding	+	0.6865	68.65%
Thyroid receptor binding	+	0.5738	57.38%
Glucocorticoid receptor binding	-	0.8485	84.85%
Aromatase binding	-	0.8532	85.32%
PPAR gamma	-	0.6476	64.76%
Honey bee toxicity	-	0.8774	87.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.6558	65.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.61%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.75%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.26%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.10%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.69%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.60%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.11%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.34%	96.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.74%	93.04%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 21769958
• LOTUS: LTS0173773
• wikiData: Q105386985