9,9a-dihydro-1H-benzo[f][2,1]benzoxazol-3-one

Details

• Internal ID: bb93aa38-7715-4f17-89d1-2f62c2689798
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 9,9a-dihydro-1H-benzo[f][2,1]benzoxazol-3-one
• SMILES (Canonical): C1C2C(=CC3=CC=CC=C31)C(=O)ON2
• SMILES (Isomeric): C1C2C(=CC3=CC=CC=C31)C(=O)ON2
• InChI: InChI=1S/C11H9NO2/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12-14-11/h1-5,10,12H,6H2
• InChI Key: SGNVKVVRCUBSSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉NO₂
• Molecular Weight: 187.19 g/mol
• Exact Mass: 187.063328530 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.06
• 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	+	1.0000	100.00%
Caco-2	+	0.7775	77.75%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.3623	36.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7783	77.83%
P-glycoprotein inhibitior	-	0.9744	97.44%
P-glycoprotein substrate	-	0.8923	89.23%
CYP3A4 substrate	-	0.5414	54.14%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7661	76.61%
CYP3A4 inhibition	-	0.8839	88.39%
CYP2C9 inhibition	-	0.5615	56.15%
CYP2C19 inhibition	-	0.5100	51.00%
CYP2D6 inhibition	-	0.7296	72.96%
CYP1A2 inhibition	+	0.6993	69.93%
CYP2C8 inhibition	-	0.8811	88.11%
CYP inhibitory promiscuity	+	0.7206	72.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4852	48.52%
Eye corrosion	-	0.9732	97.32%
Eye irritation	+	0.6647	66.47%
Skin irritation	-	0.7132	71.32%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5719	57.19%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7587	75.87%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6068	60.68%
Acute Oral Toxicity (c)	III	0.6312	63.12%
Estrogen receptor binding	-	0.8613	86.13%
Androgen receptor binding	-	0.5198	51.98%
Thyroid receptor binding	-	0.7994	79.94%
Glucocorticoid receptor binding	-	0.7656	76.56%
Aromatase binding	+	0.5911	59.11%
PPAR gamma	-	0.7689	76.89%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8421	84.21%

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	97.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.55%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	86.31%	92.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.05%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.11%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.85%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 163083943
• LOTUS: LTS0069128
• wikiData: Q105252468