N,N-Dimethylglycine

Details

• Internal ID: 3a7f927c-4215-46a1-906c-2f8a8d350092
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-(dimethylamino)acetic acid
• InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
• InChI Key: FFDGPVCHZBVARC-UHFFFAOYSA-N
• Popularity: 1,406 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂
• Molecular Weight: 103.12 g/mol
• Exact Mass: 103.063328530 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 1118-68-9
• dimethylglycine
• 2-(dimethylamino)acetic acid
• (Dimethylamino)acetic acid
• N-Methylsarcosine
• glycine, N,N-dimethyl-
• N,N-Dimethylaminoacetic acid
• N,N-Dimethyl Glycine
• BRN 1700261
• EINECS 214-267-8
• UNII-7797M4CPPA
• MFCD00004283
• 7797M4CPPA
• CHEBI:17724
• 4-04-00-02365 (Beilstein Handbook Reference)
• dimethyl glycine
• N,N-dimethyglycine
• N,N-dimethylglycin
• N,N-Dimthylglycine
• N,N dimethylglycine
• n,n,-dimethylglycine
• n,n-dimethyl-glycine
• N, N-dimethylglycine
• N,N dimethyl glycine
• Dimethylglycine Powder
• (Dimethylamino)acetate
• dimethylaminoacetic acid
• N, N-dimethyl glycine
• N,-N-dimethyl glycine
• dimethylamino acetic acid
• dimethylamino-acetic acid
• N,N-Dimethylaminoacetate
• 2-(Dimethylamino)acetate
• 2-dimethylaminoacetic acid
• 2-(dimethylammonio)acetate
• bmse000241
• 2-(dimethylamino)aceticacid
• SCHEMBL21778
• (Dimethylamino)acetic acid #
• N,N-Dimethylglycine, >=99%
• SCHEMBL8125857
• CHEMBL1232274
• DTXSID6074336
• N,N-DIMETHYLGLYCINE [MI]
• CS-D1391
• HY-Y0511
• STR05828
• s6056
• N,N-DIMETHYLGLYCINE [WHO-DD]
• AKOS003590893
• DB02083
• N-Methylsarcosine N,N-dimethyl-Glycine
• NCGC00532505-01
• 780741-89-1
• BP-10272
• SY001194
• AM20080064
• D3585
• FT-0629542
• Q4369
• EN300-66975
• C01026
• N,N-Dimethylglycine, puriss., >=99.0% (NT)
• A802428
• Q-201431
• Z235580496
• 3C95768C-C28C-4AF9-A119-01AC8F0B963B
• N,N-Dimethylglycine, for HPLC derivatization, >=99% (NT)
• InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8602	86.02%
Caco-2	+	0.8020	80.20%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5510	55.10%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9587	95.87%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.6985	69.85%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.7273	72.73%
CYP3A4 inhibition	-	0.9808	98.08%
CYP2C9 inhibition	-	0.9751	97.51%
CYP2C19 inhibition	-	0.9739	97.39%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8959	89.59%
CYP2C8 inhibition	-	0.9983	99.83%
CYP inhibitory promiscuity	-	0.9919	99.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6534	65.34%
Eye corrosion	+	0.9421	94.21%
Eye irritation	+	0.9745	97.45%
Skin irritation	+	0.6210	62.10%
Skin corrosion	+	0.9204	92.04%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8287	82.87%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8581	85.81%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6740	67.40%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6485	64.85%
Acute Oral Toxicity (c)	III	0.7878	78.78%
Estrogen receptor binding	-	0.9716	97.16%
Androgen receptor binding	-	0.9362	93.62%
Thyroid receptor binding	-	0.9055	90.55%
Glucocorticoid receptor binding	-	0.9395	93.95%
Aromatase binding	-	0.9031	90.31%
PPAR gamma	-	0.9410	94.10%
Honey bee toxicity	-	0.9803	98.03%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9900	99.00%
Fish aquatic toxicity	-	0.9398	93.98%

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	94.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%

Plants that contains it

• Paris polyphylla
• Pseudostellaria heterophylla

Cross-Links

• PubChem: 673
• LOTUS: LTS0106525
• wikiData: Q4369