1,1-dimethylpyrrolidin-1-ium-2-carboxylate - Compound Card

1,1-dimethylpyrrolidin-1-ium-2-carboxylate

Select a section from the left sidebar

1,1-dimethylpyrrolidin-1-ium-2-carboxylate

Structure
Zoomed Structure
  • Family: Rutaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles [O-]C(=O)C1CCC[N+]1(C)C
InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3
InChIKey CMUNUTVVOOHQPW-UHFFFAOYSA-N
Formula C7H13NO2
HBA 2
HBD 0
MW 143.19
Rotatable Bonds 1
TPSA 40.13
LogP -1.02
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 143.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Citrus x paradisi Rutaceae Plantae 37656

Showing of synonyms

  • Noulala CGT, Ouete JLN, et al. (2023). Coumarinolignoid and Indole Alkaloids from the Roots of the Hybrid Plant Citrus × paradisi Macfad (Rutaceae). Molecules. 2023, 28(3), 1078. [View] [PubMed]
Pubchem: 554
Chebi: 181246
Nmrshiftdb2: 60024608

No compound-protein relationship available.

Structure

SMILES: C1CC[NH2+]C1

Level: 0

Mol. Weight: 72.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.29
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.05
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.36

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.06
Plasma Protein Binding
-0.85
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.23
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.07
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.68
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.59
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.47
Rat (Acute)
2.16
Rat (Chronic Oral)
1.48
Fathead Minnow
3.04
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
244.75
Hydration Free Energy
-8.01
Log(D) at pH=7.4
-1.07
Log(P)
-3.59
Log S
0.18
Log(Vapor Pressure)
-5.34
Melting Point
186.68
pKa Acid
4.16
pKa Basic
4.55
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aspartate aminotransferase, mitochondrial Q385Q9 Q385Q9_TRYB2 Trypanosoma brucei brucei 2 0.7071

Download SDF