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

Details

• Internal ID: 125dd71c-919a-4870-9b08-53369c846d6b
• Taxonomy: Organoheterocyclic compounds > Benzoxazines
• IUPAC Name: 1'-methylspiro[1,2-dihydro-3,1-benzoxazine-4,3'-pyrrolidine]-2'-one
• SMILES (Canonical): CN1CCC2(C1=O)C3=CC=CC=C3NCO2
• SMILES (Isomeric): CN1CCC2(C1=O)C3=CC=CC=C3NCO2
• InChI: InChI=1S/C12H14N2O2/c1-14-7-6-12(11(14)15)9-4-2-3-5-10(9)13-8-16-12/h2-5,13H,6-8H2,1H3
• InChI Key: RNJHBYURUYSBJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂O₂
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.105527694 g/mol
• Topological Polar Surface Area (TPSA): 41.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.14
• 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	+	0.9706	97.06%
Caco-2	+	0.7949	79.49%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.6401	64.01%
OATP2B1 inhibitior	-	0.8659	86.59%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.8077	80.77%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7180	71.80%
CYP3A4 inhibition	-	0.8104	81.04%
CYP2C9 inhibition	-	0.7627	76.27%
CYP2C19 inhibition	-	0.6554	65.54%
CYP2D6 inhibition	-	0.5769	57.69%
CYP1A2 inhibition	-	0.7115	71.15%
CYP2C8 inhibition	-	0.9773	97.73%
CYP inhibitory promiscuity	-	0.7831	78.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9570	95.70%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8418	84.18%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6136	61.36%
Acute Oral Toxicity (c)	III	0.5621	56.21%
Estrogen receptor binding	-	0.8529	85.29%
Androgen receptor binding	+	0.5792	57.92%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	-	0.8520	85.20%
Aromatase binding	-	0.8593	85.93%
PPAR gamma	-	0.7360	73.60%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5230	52.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.77%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	91.37%	92.97%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.83%	93.40%
CHEMBL255	P29275	Adenosine A2b receptor	88.41%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.98%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.93%	100.00%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 163060350
• LOTUS: LTS0101445
• wikiData: Q105241423