3-Hydroxypyridine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	97f6a659-af72-45b2-b8d8-dac49e567b4c
Taxonomy	Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines
IUPAC Name	pyridin-3-ol
SMILES (Canonical)	C1=CC(=CN=C1)O
SMILES (Isomeric)	C1=CC(=CN=C1)O
InChI	InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
InChI Key	GRFNBEZIAWKNCO-UHFFFAOYSA-N
Popularity	873 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₅NO
Molecular Weight	95.10 g/mol
Exact Mass	95.037113783 g/mol
Topological Polar Surface Area (TPSA)	33.10 Å²
XlogP	0.50
Atomic LogP (AlogP)	0.79
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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pyridin-3-ol

109-00-2

3-Pyridinol

3-Pyridone

3-Pyridol

3-Oxopyridine

beta-Hydroxypyridine

m-Hydroxypyridine

3-Pyridyl alcohol

C5H5NO

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.9124	91.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7629	76.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9627	96.27%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.9903	99.03%
P-glycoprotein substrate	-	0.9842	98.42%
CYP3A4 substrate	-	0.8178	81.78%
CYP2C9 substrate	-	0.8191	81.91%
CYP2D6 substrate	-	0.7619	76.19%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.9084	90.84%
CYP2C19 inhibition	-	0.8812	88.12%
CYP2D6 inhibition	-	0.9105	91.05%
CYP1A2 inhibition	-	0.6437	64.37%
CYP2C8 inhibition	-	0.5702	57.02%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6702	67.02%
Eye corrosion	-	0.6394	63.94%
Eye irritation	+	0.9955	99.55%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.5212	52.12%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7702	77.02%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.6196	61.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6590	65.90%
Acute Oral Toxicity (c)	II	0.6881	68.81%
Estrogen receptor binding	-	0.8987	89.87%
Androgen receptor binding	-	0.9343	93.43%
Thyroid receptor binding	-	0.8326	83.26%
Glucocorticoid receptor binding	-	0.8296	82.96%
Aromatase binding	-	0.8838	88.38%
PPAR gamma	-	0.8432	84.32%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.9643	96.43%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	84.90%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	84.29%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.20%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.79%	94.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.68%	93.10%
CHEMBL308	P06493	Cyclin-dependent kinase 1	81.14%	91.73%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	80.77%	93.24%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.