Pyridine

Details

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Internal ID 5f7a20f9-eaac-4d8e-b35d-0ab72609476b
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives
IUPAC Name pyridine
SMILES (Canonical) C1=CC=NC=C1
SMILES (Isomeric) C1=CC=NC=C1
InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI Key JUJWROOIHBZHMG-UHFFFAOYSA-N
Popularity 79,249 references in papers

Physical and Chemical Properties

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Molecular Formula C5H5N
Molecular Weight 79.10 g/mol
Exact Mass 79.042199164 g/mol
Topological Polar Surface Area (TPSA) 12.90 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.08
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Azabenzene
110-86-1
Azine
Pyridin
Piridina
Pirydyna
Pyridin [German]
Pirydyna [Polish]
Piridina [Italian]
RCRA waste number U196
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pyridine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 + 0.8738 87.38%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9770 97.70%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8674 86.74%
P-glycoprotein inhibitior - 0.9880 98.80%
P-glycoprotein substrate - 0.9944 99.44%
CYP3A4 substrate - 0.8792 87.92%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.7743 77.43%
CYP3A4 inhibition - 0.8330 83.30%
CYP2C9 inhibition - 0.5611 56.11%
CYP2C19 inhibition - 0.6034 60.34%
CYP2D6 inhibition - 0.6486 64.86%
CYP1A2 inhibition + 0.6175 61.75%
CYP2C8 inhibition - 0.9306 93.06%
CYP inhibitory promiscuity - 0.7623 76.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Warning 0.5665 56.65%
Eye corrosion + 0.9807 98.07%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.9802 98.02%
Skin corrosion + 0.7285 72.85%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8029 80.29%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.9375 93.75%
skin sensitisation + 0.8976 89.76%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.6480 64.80%
Acute Oral Toxicity (c) II 0.6991 69.91%
Estrogen receptor binding - 0.9087 90.87%
Androgen receptor binding - 0.8513 85.13%
Thyroid receptor binding - 0.8234 82.34%
Glucocorticoid receptor binding - 0.8242 82.42%
Aromatase binding - 0.8991 89.91%
PPAR gamma - 0.8975 89.75%
Honey bee toxicity - 0.9359 93.59%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.8599 85.99%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4523354 Q6XQN6 Nicotinate phosphoribosyltransferase 0.78 nM
Ki
via Super-PRED
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 15848.9 nM
15848.9 nM
Potency
Potency
via CMAUP
via CMAUP
CHEMBL1075138 Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 7943.3 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
No predicted targets yet!

Cross-Links

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PubChem 1049
NPASS NPC83987
ChEMBL CHEMBL266158
LOTUS LTS0108275
wikiData Q210385