(2R)-1-methylpyrrolidin-1-ium-2-carboxylate

Details

• Internal ID: 9a5dff2a-603d-4927-a83d-1a41ed7ba57e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: (2R)-1-methylpyrrolidin-1-ium-2-carboxylate
• SMILES (Canonical): C[NH+]1CCCC1C(=O)[O-]
• SMILES (Isomeric): C[NH+]1CCC[C@@H]1C(=O)[O-]
• InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
• InChI Key: CWLQUGTUXBXTLF-RXMQYKEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂
• Molecular Weight: 129.16 g/mol
• Exact Mass: 129.078978594 g/mol
• Topological Polar Surface Area (TPSA): 44.60 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.59
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8693	86.93%
Caco-2	+	0.6484	64.84%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.9094	90.94%
OATP2B1 inhibitior	-	0.8258	82.58%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9556	95.56%
P-glycoprotein inhibitior	-	0.9945	99.45%
P-glycoprotein substrate	-	0.9780	97.80%
CYP3A4 substrate	-	0.6080	60.80%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9750	97.50%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9345	93.45%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8440	84.40%
CYP2C8 inhibition	-	0.9822	98.22%
CYP inhibitory promiscuity	-	0.9862	98.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6575	65.75%
Eye corrosion	-	0.8809	88.09%
Eye irritation	+	0.8621	86.21%
Skin irritation	-	0.6267	62.67%
Skin corrosion	-	0.6010	60.10%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8221	82.21%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5833	58.33%
Acute Oral Toxicity (c)	III	0.5683	56.83%
Estrogen receptor binding	-	0.9681	96.81%
Androgen receptor binding	-	0.8969	89.69%
Thyroid receptor binding	-	0.9380	93.80%
Glucocorticoid receptor binding	-	0.9169	91.69%
Aromatase binding	-	0.9155	91.55%
PPAR gamma	-	0.9150	91.50%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.6476	64.76%

Targets

Proven Targets:

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	91.00%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.38%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.13%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%

Plants that contains it

• Acer spicatum
• Cephalaria procera
• Chamaecytisus hirsutus subsp. hirsutus
• Diospyros maritima
• Dracaena mannii
• Mannia fragrans
• Mesua beccariana
• Parthenium bipinnatifidum
• Pittosporum undulatum
• Pongamia pinnata
• Rhodanthe propinqua
• Tannodia perrieri

Cross-Links

• PubChem: 6951136
• NPASS: NPC89180