Yhaqqfnsezllpm-uhfffaoysa-

Details

• Internal ID: a937f151-05be-43a2-941e-c8cc24f4fbac
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: 2,3-dimethylspiro[1,3-oxazinane-6,3'-1H-indole]-2'-one
• SMILES (Canonical): CC1N(CCC2(O1)C3=CC=CC=C3NC2=O)C
• SMILES (Isomeric): CC1N(CCC2(O1)C3=CC=CC=C3NC2=O)C
• InChI: InChI=1S/C13H16N2O2/c1-9-15(2)8-7-13(17-9)10-5-3-4-6-11(10)14-12(13)16/h3-6,9H,7-8H2,1-2H3,(H,14,16)
• InChI Key: YHAQQFNSEZLLPM-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: 1.30
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• InChI=1/C13H16N2O2/c1-9-15(2)8-7-13(17-9)10-5-3-4-6-11(10)14-12(13)16/h3-6,9H,7-8H2,1-2H3,(H,14,16)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5198	51.98%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5814	58.14%
BSEP inhibitior	-	0.8689	86.89%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.7000	70.00%
CYP3A4 substrate	+	0.5674	56.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8080	80.80%
CYP3A4 inhibition	-	0.5825	58.25%
CYP2C9 inhibition	-	0.7372	73.72%
CYP2C19 inhibition	-	0.6649	66.49%
CYP2D6 inhibition	-	0.5861	58.61%
CYP1A2 inhibition	-	0.6501	65.01%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	-	0.7923	79.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9968	99.68%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6551	65.51%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.5924	59.24%
Acute Oral Toxicity (c)	III	0.4734	47.34%
Estrogen receptor binding	-	0.5720	57.20%
Androgen receptor binding	+	0.7257	72.57%
Thyroid receptor binding	+	0.5552	55.52%
Glucocorticoid receptor binding	-	0.8904	89.04%
Aromatase binding	-	0.8229	82.29%
PPAR gamma	-	0.6573	65.73%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.6213	62.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.28%	97.25%
CHEMBL4208	P20618	Proteasome component C5	90.62%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.51%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.23%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.17%	93.40%
CHEMBL238	Q01959	Dopamine transporter	80.92%	95.88%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.86%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.70%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	80.59%	94.75%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 10955426
• LOTUS: LTS0153487
• wikiData: Q105348329