4-(methylamino)butyric acid - Compound Card

4-(methylamino)butyric acid

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4-(methylamino)butyric acid

Structure
Zoomed Structure
  • Family: Animalia - Apidae
  • Kingdom: Animalia
  • Class: Aliphatic Acid
Canonical Smiles CNCCCC(=O)O
InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N
Formula C5H11NO2
HBA 2
HBD 2
MW 117.15
Rotatable Bonds 4
TPSA 49.33
LogP 0.07
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 8
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 117.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Apis species Apidae Animalia 7459

Showing of synonyms

  • Boutabet K, Kebsa W, et al. (2011). Polyphenolic fraction of Algerian propolis protects rat kidney against acute oxidative stress induced by doxorubicin. Indian Journal of Nephrology,2011,21(2),101-106. [View] [PubMed]
Pubchem: 70703
Kegg Ligand: C15987
Chebi: 37755
Nmrshiftdb2: 80005014

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.03
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.29
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.53

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.06
Plasma Protein Binding
-1.98
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
2.42
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.39
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Safe
Maximum Tolerated Dose
1.36
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.71
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
1.97
Rat (Acute)
1.49
Rat (Chronic Oral)
2.01
Fathead Minnow
3.42
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
255.33
Hydration Free Energy
-8.64
Log(D) at pH=7.4
-1.63
Log(P)
-1.77
Log S
0.7
Log(Vapor Pressure)
-3.52
Melting Point
120.18
pKa Acid
3.91
pKa Basic
10.63
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.8947
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.8947
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8782
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8782
N-acyl homoserine lactonase AiiA P0CJ63 AHLLA_BACTK Bacillus thuringiensis subsp. kurstaki 3 0.8755
N-acyl homoserine lactonase AiiA P0CJ63 AHLLA_BACTK Bacillus thuringiensis subsp. kurstaki 3 0.8755
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7070
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7070

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