1-Methyl-2-pyrrolidinone

Details

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Internal ID f4c77ed1-52ea-4e2b-aa2d-b8899476a5ff
Taxonomy Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
IUPAC Name 1-methylpyrrolidin-2-one
SMILES (Canonical) CN1CCCC1=O
SMILES (Isomeric) CN1CCCC1=O
InChI InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChI Key SECXISVLQFMRJM-UHFFFAOYSA-N
Popularity 13,037 references in papers

Physical and Chemical Properties

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Molecular Formula C5H9NO
Molecular Weight 99.13 g/mol
Exact Mass 99.068413911 g/mol
Topological Polar Surface Area (TPSA) 20.30 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.24
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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872-50-4
N-Methylpyrrolidone
N-Methyl-2-pyrrolidone
1-methylpyrrolidin-2-one
Methylpyrrolidone
1-Methyl-2-pyrrolidone
N-Methyl-2-pyrrolidinone
M-Pyrol
1-Methylpyrrolidinone
Methyl pyrrolidone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Methyl-2-pyrrolidinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9715 97.15%
Caco-2 + 0.9020 90.20%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8571 85.71%
Subcellular localzation Lysosomes 0.5917 59.17%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9816 98.16%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.9467 94.67%
P-glycoprotein inhibitior - 0.9922 99.22%
P-glycoprotein substrate - 0.9740 97.40%
CYP3A4 substrate - 0.6947 69.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.9833 98.33%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.7352 73.52%
CYP2D6 inhibition - 0.8028 80.28%
CYP1A2 inhibition - 0.7867 78.67%
CYP2C8 inhibition - 0.9993 99.93%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6942 69.42%
Eye corrosion - 0.7812 78.12%
Eye irritation + 0.9781 97.81%
Skin irritation - 0.5861 58.61%
Skin corrosion - 0.6407 64.07%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8219 82.19%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.9332 93.32%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.6527 65.27%
Acute Oral Toxicity (c) III 0.7742 77.42%
Estrogen receptor binding - 0.9414 94.14%
Androgen receptor binding - 0.9136 91.36%
Thyroid receptor binding - 0.8969 89.69%
Glucocorticoid receptor binding - 0.8723 87.23%
Aromatase binding - 0.8567 85.67%
PPAR gamma - 0.9112 91.12%
Honey bee toxicity - 0.9795 97.95%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.8769 87.69%

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
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.03% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.38% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.82% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.73% 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.
Achyranthes aspera
Drimia fugax
Garcinia kola
Glycyrrhiza glabra
Leionema bilobum
Melicope hayesii
Microtropis japonica
Morus macroura
Neopringlea integrifolia
Raphanus raphanistrum
Rhizophora mangle
Salix alba
Schisandra sphaerandra
Sesbania grandiflora

Cross-Links

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PubChem 13387
NPASS NPC234196
LOTUS LTS0173799
wikiData Q33103