2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-one

Details

• Internal ID: 70bc8f97-30d4-45d9-a4c5-514625699496
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-one
• SMILES (Canonical): C1CC(=O)C2=C1COCN2
• SMILES (Isomeric): C1CC(=O)C2=C1COCN2
• InChI: InChI=1S/C7H9NO2/c9-6-2-1-5-3-10-4-8-7(5)6/h8H,1-4H2
• InChI Key: FMRTWLQPHKKGQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉NO₂
• Molecular Weight: 139.15 g/mol
• Exact Mass: 139.063328530 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.18
• 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	+	0.9943	99.43%
Caco-2	+	0.7758	77.58%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4733	47.33%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9732	97.32%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9619	96.19%
CYP3A4 substrate	-	0.6520	65.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.9931	99.31%
CYP2C9 inhibition	-	0.8693	86.93%
CYP2C19 inhibition	-	0.8271	82.71%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.7396	73.96%
CYP2C8 inhibition	-	0.9893	98.93%
CYP inhibitory promiscuity	-	0.9395	93.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5942	59.42%
Eye corrosion	-	0.9649	96.49%
Eye irritation	+	0.9802	98.02%
Skin irritation	-	0.7245	72.45%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7614	76.14%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7835	78.35%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5781	57.81%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	-	0.9600	96.00%
Androgen receptor binding	-	0.8798	87.98%
Thyroid receptor binding	-	0.8170	81.70%
Glucocorticoid receptor binding	-	0.8855	88.55%
Aromatase binding	-	0.8558	85.58%
PPAR gamma	-	0.8040	80.40%
Honey bee toxicity	-	0.7788	77.88%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.9257	92.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	91.94%	98.59%
CHEMBL2581	P07339	Cathepsin D	86.29%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.85%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.60%	88.84%
CHEMBL3384	Q16512	Protein kinase N1	81.77%	80.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.35%	80.96%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.42%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

• Sophora alopecuroides
• Sophora flavescens
• Thermopsis alpina
• Thermopsis lanceolata
• Ziziphus jujuba

Cross-Links

• PubChem: 5316289
• NPASS: NPC131789
• LOTUS: LTS0169812
• wikiData: Q104998004