(R)-2-Methylpyrrolidine

Details

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Internal ID 75337f6e-7380-438b-80be-77a325435ed5
Taxonomy Organoheterocyclic compounds > Pyrrolidines
IUPAC Name (2R)-2-methylpyrrolidine
SMILES (Canonical) CC1CCCN1
SMILES (Isomeric) C[C@@H]1CCCN1
InChI InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1
InChI Key RGHPCLZJAFCTIK-RXMQYKEDSA-N
Popularity 60 references in papers

Physical and Chemical Properties

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Molecular Formula C5H11N
Molecular Weight 85.15 g/mol
Exact Mass 85.089149355 g/mol
Topological Polar Surface Area (TPSA) 12.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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41720-98-3
(R)-2-Methyl-pyrrolidine
(2R)-2-methylpyrrolidine
(R)-(-)-2-Methylpyrrolidine
MFCD07783026
R(-)-2-Methyl-pyrrolidine
(r)-2-methyl pyrrolidine
2-Methylpyrrolidine #
2-(R)-methyl pyrrolidine
2-(R)-methyl-pyrrolidine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-2-Methylpyrrolidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.6863 68.63%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Lysosomes 0.9543 95.43%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9754 97.54%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.9727 97.27%
P-glycoprotein inhibitior - 0.9859 98.59%
P-glycoprotein substrate - 0.9306 93.06%
CYP3A4 substrate - 0.7306 73.06%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate + 0.4819 48.19%
CYP3A4 inhibition - 0.9828 98.28%
CYP2C9 inhibition - 0.9515 95.15%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.7951 79.51%
CYP1A2 inhibition - 0.6928 69.28%
CYP2C8 inhibition - 0.9906 99.06%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6761 67.61%
Eye corrosion + 0.8352 83.52%
Eye irritation + 0.9825 98.25%
Skin irritation + 0.6573 65.73%
Skin corrosion + 0.9214 92.14%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7981 79.81%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.7632 76.32%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5739 57.39%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding - 0.9225 92.25%
Androgen receptor binding - 0.8764 87.64%
Thyroid receptor binding - 0.8569 85.69%
Glucocorticoid receptor binding - 0.9335 93.35%
Aromatase binding - 0.9176 91.76%
PPAR gamma - 0.9154 91.54%
Honey bee toxicity - 0.9297 92.97%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5852 58.52%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.72% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.53% 99.18%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.93% 86.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.41% 98.99%
CHEMBL228 P31645 Serotonin transporter 80.32% 95.51%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 641544
LOTUS LTS0060436
wikiData Q27148001