3-Methoxy-2-(1-methylpyrrolidin-2-yl)benzoic acid

Details

Top
Internal ID 6468ce5f-e5a2-461d-bc1c-b99a561483a1
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
IUPAC Name 3-methoxy-2-(1-methylpyrrolidin-2-yl)benzoic acid
SMILES (Canonical) CN1CCCC1C2=C(C=CC=C2OC)C(=O)O
SMILES (Isomeric) CN1CCCC1C2=C(C=CC=C2OC)C(=O)O
InChI InChI=1S/C13H17NO3/c1-14-8-4-6-10(14)12-9(13(15)16)5-3-7-11(12)17-2/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,16)
InChI Key KSDSOLUELYYOMM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C13H17NO3
Molecular Weight 235.28 g/mol
Exact Mass 235.12084340 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP -0.50
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-Methoxy-2-(1-methylpyrrolidin-2-yl)benzoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 + 0.9194 91.94%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8120 81.20%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.9675 96.75%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.9136 91.36%
P-glycoprotein inhibitior - 0.9705 97.05%
P-glycoprotein substrate - 0.6698 66.98%
CYP3A4 substrate - 0.5180 51.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3676 36.76%
CYP3A4 inhibition - 0.8469 84.69%
CYP2C9 inhibition - 0.8729 87.29%
CYP2C19 inhibition - 0.7993 79.93%
CYP2D6 inhibition - 0.5219 52.19%
CYP1A2 inhibition + 0.5285 52.85%
CYP2C8 inhibition - 0.9207 92.07%
CYP inhibitory promiscuity - 0.8694 86.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8740 87.40%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8214 82.14%
Skin irritation - 0.7457 74.57%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4644 46.44%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5241 52.41%
skin sensitisation - 0.8874 88.74%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6119 61.19%
Acute Oral Toxicity (c) III 0.5269 52.69%
Estrogen receptor binding - 0.6994 69.94%
Androgen receptor binding - 0.5062 50.62%
Thyroid receptor binding - 0.5724 57.24%
Glucocorticoid receptor binding - 0.6511 65.11%
Aromatase binding - 0.8843 88.43%
PPAR gamma - 0.6349 63.49%
Honey bee toxicity - 0.9533 95.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8991 89.91%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL2535 P11166 Glucose transporter 89.16% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.88% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.22% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.57% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.32% 97.25%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.14% 85.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.04% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.41% 97.14%

Plants that contains it

Top
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

Top
PubChem 85247797
LOTUS LTS0189563
wikiData Q105145362