[2,3'-Bipyridine]-3,4'-diol

Details

• Internal ID: 428ce2d5-fb2d-496c-b529-bfb4c2045b93
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines
• IUPAC Name: 3-(3-hydroxy-2-pyridinyl)-1H-pyridin-4-one
• InChI: InChI=1S/C10H8N2O2/c13-8-3-5-11-6-7(8)10-9(14)2-1-4-12-10/h1-6,14H,(H,11,13)
• InChI Key: SZYPBTAQZPUXSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₂
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.058577502 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 89945-98-2
• 3-(3-hydroxypyridin-2-yl)-1H-pyridin-4-one
• DTXSID30552486
• 3-Hydroxy[2,3'-bipyridin]-4'(1'H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5762	57.62%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9261	92.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9630	96.30%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9214	92.14%
P-glycoprotein inhibitior	-	0.9789	97.89%
P-glycoprotein substrate	-	0.9031	90.31%
CYP3A4 substrate	-	0.5503	55.03%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.8511	85.11%
CYP2C9 inhibition	+	0.6037	60.37%
CYP2C19 inhibition	+	0.6478	64.78%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	+	0.7972	79.72%
CYP2C8 inhibition	-	0.8690	86.90%
CYP inhibitory promiscuity	+	0.6209	62.09%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7577	75.77%
Eye corrosion	-	0.9975	99.75%
Eye irritation	+	0.9374	93.74%
Skin irritation	-	0.8336	83.36%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7848	78.48%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8730	87.30%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	-	0.5542	55.42%
Androgen receptor binding	-	0.6564	65.64%
Thyroid receptor binding	-	0.5241	52.41%
Glucocorticoid receptor binding	-	0.5511	55.11%
Aromatase binding	+	0.7314	73.14%
PPAR gamma	+	0.6224	62.24%
Honey bee toxicity	-	0.9740	97.40%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.6194	61.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.49%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	92.45%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.58%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.29%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.65%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.50%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.10%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.36%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.29%	99.15%
CHEMBL2535	P11166	Glucose transporter	82.92%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.86%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.45%	96.67%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.59%	91.38%
CHEMBL4208	P20618	Proteasome component C5	80.14%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13919032
• LOTUS: LTS0065567
• wikiData: Q82432771