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N-methyl-beta-alanine
- Family: Plantae - Dichapetalaceae
- Kingdom: Plantae
- Class: Amino Acid
| Canonical Smiles | CNCCC(=O)O |
|---|---|
| InChI | InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7) |
| InChIKey | VDIPNVCWMXZNFY-UHFFFAOYSA-N |
| Formula | C4H9NO2 |
| HBA | 2 |
| HBD | 2 |
| MW | 103.12 |
| Rotatable Bonds | 3 |
| TPSA | 49.33 |
| LogP | -0.32 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 103.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichapetalum michelsonii | Dichapetalaceae | Plantae | 4314 |
Showing of synonyms
N-methyl-beta-alanine
2679-14-3
3-(METHYLAMINO)PROPIONIC ACID
Beta-Alanine, N-methyl-
3-methylaminopropanoic acid
3-methylaminopropionic acid
CHEBI:138669
DTXSID10181298
DTXCID20103789
3-(methylamino)propanoic acid
N-Methyl-?-alanine
MFCD06208295
B-Alanine,N-methyl-
N-methyl beta-alanine
Ss-Methylaminopropionsaure
N-Methyl- beta -alanine
3-(methylamino)propanoicacid
SCHEMBL21400
?-ALANINE, N-METHYL-
3-(methylamino)-propanoic acid
CHEMBL4868765
N-Methyl-beta-aminopropionic Acid
VDIPNVCWMXZNFY-UHFFFAOYSA-N
ALBB-013461
AKOS005174207
Beta-alanine, N-methyl-, hydrochloride
AS-31137
FM122909
SY005345
3-(methylamino)propionic acid, AldrichCPR
DB-067680
CS-0112815
EN300-56255
AB01005449-01
0RJ
- Esters V, Karangwa C, et al. (2013). Unusual amino acids and monofluoroacetate from Dichapetalum michelsonii (Umutambasha), a toxic plant from Rwanda.. Planta medica, 2013, 79(5), 334–337. [View]
Pubchem:
75891
Cas:
2679-14-3
Zinc:
ZINC000001841100
Chebi:
138669
Nmrshiftdb2:
70074202
Chembl:
CHEMBL4868765
Comptox:
DTXSID10181298
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.03
- Plasma Protein Binding
- -3.44
- 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
- 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
- 1.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.39
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.22
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.39
- 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
- 1.41
- Rat (Acute)
- 1.28
- Rat (Chronic Oral)
- 2.02
- Fathead Minnow
- 3.3
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 241.25
- Hydration Free Energy
- -8.18
- Log(D) at pH=7.4
- -1.76
- Log(P)
- -2.64
- Log S
- 0.57
- Log(Vapor Pressure)
- -3.09
- Melting Point
- 162.57
- pKa Acid
- 3.58
- pKa Basic
- 10.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cyclomaltodextrin glucanotransferase | P05618 | CDGT_BACS0 | Bacillus sp | 2 | 0.7062 |