2-[(2R)-1-methylpyrrolidin-2-yl]benzoic acid

Details

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Internal ID 2cdc1b1e-9dd3-4d23-98e0-a310164fe0d0
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
IUPAC Name 2-[(2R)-1-methylpyrrolidin-2-yl]benzoic acid
SMILES (Canonical) CN1CCCC1C2=CC=CC=C2C(=O)O
SMILES (Isomeric) CN1CCC[C@@H]1C2=CC=CC=C2C(=O)O
InChI InChI=1S/C12H15NO2/c1-13-8-4-7-11(13)9-5-2-3-6-10(9)12(14)15/h2-3,5-6,11H,4,7-8H2,1H3,(H,14,15)/t11-/m1/s1
InChI Key PURIRTNUIAQQNH-LLVKDONJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H15NO2
Molecular Weight 205.25 g/mol
Exact Mass 205.110278721 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP -0.50
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2R)-1-methylpyrrolidin-2-yl]benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 + 0.9452 94.52%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6111 61.11%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.9554 95.54%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.9411 94.11%
P-glycoprotein inhibitior - 0.9914 99.14%
P-glycoprotein substrate - 0.8153 81.53%
CYP3A4 substrate - 0.5749 57.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6770 67.70%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.9334 93.34%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition - 0.7949 79.49%
CYP1A2 inhibition - 0.6806 68.06%
CYP2C8 inhibition - 0.9492 94.92%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6705 67.05%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.8207 82.07%
Skin irritation - 0.5561 55.61%
Skin corrosion - 0.7647 76.47%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7526 75.26%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6866 68.66%
skin sensitisation - 0.8925 89.25%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7117 71.17%
Acute Oral Toxicity (c) II 0.6138 61.38%
Estrogen receptor binding - 0.8765 87.65%
Androgen receptor binding - 0.7265 72.65%
Thyroid receptor binding - 0.7587 75.87%
Glucocorticoid receptor binding - 0.7344 73.44%
Aromatase binding - 0.9065 90.65%
PPAR gamma - 0.6590 65.90%
Honey bee toxicity - 0.9863 98.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8631 86.31%

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 96.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.89% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.35% 85.14%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.72% 87.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.28% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.60% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL5028 O14672 ADAM10 80.28% 97.50%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 10774618
LOTUS LTS0269693
wikiData Q105215240