5-Hydroxy-2-methylpyridine

Details

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Internal ID 9e78c831-212c-4d7e-98de-b56b3f9a25d4
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
IUPAC Name 6-methylpyridin-3-ol
SMILES (Canonical) CC1=NC=C(C=C1)O
SMILES (Isomeric) CC1=NC=C(C=C1)O
InChI InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3
InChI Key DHLUJPLHLZJUBW-UHFFFAOYSA-N
Popularity 51 references in papers

Physical and Chemical Properties

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Molecular Formula C6H7NO
Molecular Weight 109.13 g/mol
Exact Mass 109.052763847 g/mol
Topological Polar Surface Area (TPSA) 33.10 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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1121-78-4
6-Methylpyridin-3-ol
2-Methyl-5-hydroxypyridine
3-HYDROXY-6-METHYLPYRIDINE
6-Methyl-3-pyridinol
3-Pyridinol, 6-methyl-
6-Methyl-3-hydroxypyridine
5-Hydroxy-2-picoline
2-methyl-5-pyridinol
EINECS 214-337-8
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 5-Hydroxy-2-methylpyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8213 82.13%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7131 71.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9306 93.06%
OATP1B3 inhibitior + 0.9750 97.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9379 93.79%
P-glycoprotein inhibitior - 0.9863 98.63%
P-glycoprotein substrate - 0.9551 95.51%
CYP3A4 substrate - 0.6703 67.03%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7749 77.49%
CYP3A4 inhibition - 0.9571 95.71%
CYP2C9 inhibition - 0.9677 96.77%
CYP2C19 inhibition - 0.9608 96.08%
CYP2D6 inhibition - 0.9676 96.76%
CYP1A2 inhibition - 0.8539 85.39%
CYP2C8 inhibition - 0.6489 64.89%
CYP inhibitory promiscuity - 0.9435 94.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7823 78.23%
Carcinogenicity (trinary) Non-required 0.7084 70.84%
Eye corrosion - 0.8135 81.35%
Eye irritation + 0.9939 99.39%
Skin irritation + 0.7544 75.44%
Skin corrosion - 0.5086 50.86%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7197 71.97%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.7427 74.27%
skin sensitisation - 0.6005 60.05%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.5776 57.76%
Acute Oral Toxicity (c) II 0.4607 46.07%
Estrogen receptor binding - 0.8841 88.41%
Androgen receptor binding - 0.9220 92.20%
Thyroid receptor binding - 0.8550 85.50%
Glucocorticoid receptor binding - 0.8274 82.74%
Aromatase binding - 0.9026 90.26%
PPAR gamma - 0.8398 83.98%
Honey bee toxicity - 0.9684 96.84%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.9685 96.85%

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
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.98% 93.10%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.79% 93.65%
CHEMBL301 P24941 Cyclin-dependent kinase 2 86.70% 91.23%
CHEMBL3401 O75469 Pregnane X receptor 86.01% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.23% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.19% 96.09%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.41% 85.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.36% 94.00%

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.
Cynoglossum zeylanicum
Panax ginseng

Cross-Links

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PubChem 14275
NPASS NPC228896
LOTUS LTS0168676
wikiData Q27291117