(3R)-3-hydroxy-2,3-dihydro-1H-pyridin-6-one

Details

• Internal ID: 3c5e2c40-2d39-4bd1-9eb8-0b8dc10e78cf
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: (3R)-3-hydroxy-2,3-dihydro-1H-pyridin-6-one
• SMILES (Canonical): C1C(C=CC(=O)N1)O
• SMILES (Isomeric): C1[C@@H](C=CC(=O)N1)O
• InChI: InChI=1S/C5H7NO2/c7-4-1-2-5(8)6-3-4/h1-2,4,7H,3H2,(H,6,8)/t4-/m1/s1
• InChI Key: OJUNZJSEHXGBLM-SCSAIBSYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇NO₂
• Molecular Weight: 113.11 g/mol
• Exact Mass: 113.047678466 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.97
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5907	59.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6740	67.40%
OATP2B1 inhibitior	-	0.8666	86.66%
OATP1B1 inhibitior	+	0.9578	95.78%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9605	96.05%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9544	95.44%
CYP3A4 substrate	-	0.6688	66.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.9833	98.33%
CYP2C9 inhibition	-	0.9469	94.69%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.9891	98.91%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8723	87.23%
Carcinogenicity (trinary)	Non-required	0.6288	62.88%
Eye corrosion	-	0.9419	94.19%
Eye irritation	+	0.9485	94.85%
Skin irritation	-	0.7196	71.96%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8561	85.61%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.8554	85.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4827	48.27%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	-	0.9352	93.52%
Androgen receptor binding	-	0.8672	86.72%
Thyroid receptor binding	-	0.8588	85.88%
Glucocorticoid receptor binding	-	0.8460	84.60%
Aromatase binding	-	0.8886	88.86%
PPAR gamma	-	0.8915	89.15%
Honey bee toxicity	-	0.9437	94.37%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9945	99.45%

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	93.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.99%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.86%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.02%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.74%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.01%	93.03%

Plants that contains it

• Piper sintenense

Cross-Links

• PubChem: 12019563
• LOTUS: LTS0151884
• wikiData: Q105193294