Guanidinoacetic Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	81b2262e-c37e-48c1-90ea-3d8c3974d2df
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name	2-(diaminomethylideneamino)acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
InChI Key	BPMFZUMJYQTVII-UHFFFAOYSA-N
Popularity	1,147 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃H₇N₃O₂
Molecular Weight	117.11 g/mol
Exact Mass	117.053826475 g/mol
Topological Polar Surface Area (TPSA)	102.00 Å²
XlogP	-1.60
Atomic LogP (AlogP)	-1.66
H-Bond Acceptor	2
H-Bond Donor	3
Rotatable Bonds	2

Synonyms

Top

352-97-6

guanidinoacetic acid

Guanidineacetic acid

Guanidoacetic acid

N-amidinoglycine

Betacyamine

Guanyl glycine

Betasyamine

guanidinoacetate

Guanidylacetic acid

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	-	0.6584	65.84%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7070	70.70%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9702	97.02%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9486	94.86%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9865	98.65%
CYP3A4 substrate	-	0.8038	80.38%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.9511	95.11%
CYP2C19 inhibition	-	0.9612	96.12%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.9326	93.26%
CYP2C8 inhibition	-	0.9904	99.04%
CYP inhibitory promiscuity	-	0.9965	99.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5875	58.75%
Eye corrosion	-	0.9792	97.92%
Eye irritation	+	0.9694	96.94%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8164	81.64%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5764	57.64%
Acute Oral Toxicity (c)	IV	0.4105	41.05%
Estrogen receptor binding	-	0.9236	92.36%
Androgen receptor binding	-	0.9049	90.49%
Thyroid receptor binding	-	0.8600	86.00%
Glucocorticoid receptor binding	-	0.8981	89.81%
Aromatase binding	-	0.7725	77.25%
PPAR gamma	-	0.6671	66.71%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9622	96.22%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.51%	96.09%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	86.82%	97.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.47%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.45%	96.95%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Astragalus oxyphysus

Centaurea glastifolia

Cuscuta reflexa

Eriobotrya japonica

Euphorbia marschalliana subsp. armena

Galanthus nivalis

Grindelia havardii

Plantago depressa

Polyscias scutellaria

Prunus amygdalus

Pyrus communis subsp. communis

Senecio candollei