{[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate

Details

• Internal ID: 8d03c59f-d9be-4616-b2bc-e3cf9914596d
• 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-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate
• SMILES (Canonical): C(C(=O)[O-])[NH2+]C(CO)(CO)CO
• SMILES (Isomeric): C(C(=O)[O-])[NH2+]C(CO)(CO)CO
• InChI: InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
• InChI Key: SEQKRHFRPICQDD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₅
• Molecular Weight: 179.17 g/mol
• Exact Mass: 179.07937252 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -4.98
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• {[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate
• SCHEMBL42019
• N-tris(hydroxymethyl)methylammonioacetate
• N-[tris(hydroxymethyl)methyl]glycine or N-(2-hydroxy-1,1-bis[hydroxymethyl]ethyl)glycine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7078	70.78%
Caco-2	-	0.6454	64.54%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7555	75.55%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9669	96.69%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9668	96.68%
CYP3A4 substrate	-	0.7163	71.63%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.9563	95.63%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	-	0.7082	70.82%
CYP2C8 inhibition	-	0.9790	97.90%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5990	59.90%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.9812	98.12%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7909	79.09%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7516	75.16%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4882	48.82%
Acute Oral Toxicity (c)	III	0.4964	49.64%
Estrogen receptor binding	-	0.8989	89.89%
Androgen receptor binding	-	0.9217	92.17%
Thyroid receptor binding	-	0.8916	89.16%
Glucocorticoid receptor binding	-	0.8745	87.45%
Aromatase binding	-	0.7212	72.12%
PPAR gamma	-	0.8224	82.24%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9388	93.88%

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	89.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%

Plants that contains it

• Angylocalyx braunii
• Archidendron lucidum
• Chrysocoma microphylla
• Cucumis myriocarpus
• Euphorbia sieboldiana
• Leionema ambiens
• Narthecium asiaticum
• Passiflora edulis
• Passiflora foetida
• Psorospermum orientale
• Stachyurus himalaicus
• Tripterygium regelii
• Tsuga diversifolia
• Vernonanthura pinguis
• Veronica persica
• Wedelia calycina

Cross-Links

• PubChem: 6992779
• NPASS: NPC225404