Creatine

Details

• Internal ID: ba0ab303-1c48-4b56-8cb5-7acd5e900441
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid
• SMILES (Canonical): CN(CC(=O)O)C(=N)N
• SMILES (Isomeric): CN(CC(=O)O)C(=N)N
• InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
• InChI Key: CVSVTCORWBXHQV-UHFFFAOYSA-N
• Popularity: 39,674 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉N₃O₂
• Molecular Weight: 131.13 g/mol
• Exact Mass: 131.069476538 g/mol
• Topological Polar Surface Area (TPSA): 90.40 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.10
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 57-00-1
• Creatin
• Kreatin
• N-amidinosarcosine
• Krebiozon
• N-methyl-N-guanylglycine
• 2-(1-Methylguanidino)acetic acid
• methylglycocyamine
• Creatine, hydrate
• Glycine, N-(aminoiminomethyl)-N-methyl-
• Pyrolysate
• (alpha-Methylguanido)acetic acid
• Cosmocair C 100
• N-carbamimidoyl-N-methylglycine
• Methylguanidoacetic acid
• 2-(1-methylcarbamimidamido)acetic acid
• Kreatinum
• Neotine
• Creatine, anhydrous
• N-(aminoiminomethyl)-N-methylglycine
• alpha-Methylguanidino acetic acid
• NSC 8752
• NSC-8752
• UNII-MU72812GK0
• A-MEethyl guanidine acetic acid
• 2-[carbamimidoyl(methyl)amino]acetic acid
• CHEBI:16919
• AI3-15320
• HSDB 7336
• MU72812GK0
• (.alpha.-Methylguanido)acetic acid
• (N-methylcarbamimidamido)acetic acid
• EINECS 200-306-6
• ((amino(imino)methyl)(methyl)amino)acetic acid
• N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
• DTXSID1040451
• NSC8752
• EC 200-306-6
• 2-(N-methylcarbamimidamido)acetic acid
• N-(Aminoiminomethyl)-N-methyl-glycine
• CREATINE (II)
• CREATINE [II]
• CREATINE (USP-RS)
• CREATINE [USP-RS]
• (N-(AMIDINO)-N-METHYLAMINO)ACETIC ACID
• N-(amino(imino)methyl)-N-methylglycine
• N-[amino(imino)methyl]-N-methylglycine
• Creatine (8CI)
• ((amino(imino)methyl)(methyl)amino)acetate
• [[Amino(imino)methyl](methyl)amino]acetate
• [[Amino(imino)methyl](methyl)amino]acetic acid
• N-((E)-AMINO(IMINO)METHYL)-N-METHYLGLYCINE
• Kre-Alkalyn
• Methylguanidoacetate
• IOM
• MFCD00004282
• CREATINE [HSDB]
• CREATINE [INCI]
• CREATINE [MI]
• CREATINE [VANDF]
• bmse000078
• bmse000950
• bmse000999
• CREATINE [WHO-DD]
• (alpha-Methylguanido)acetate
• (a-Methylguanido)acetic acid
• SCHEMBL21567
• Creatine, hydrate (Salt/Mix)
• CHEMBL283800
• GTPL4496
• DTXCID9020451
• STR05570
• BBL012187
• BDBM50357229
• s5588
• STL163516
• AKOS005717096
• CCG-266112
• CS-W011104
• DB00148
• HY-W010388
• Creatine, anhydrous, >=99.0% (NT)
• 2-(carbamimidoyl-methyl-amino)acetic acid
• AC-34370
• C3610
• FT-0624083
• C00300
• D89574
• EN300-1692957
• [[Amino(imino)methyl](methyl)amino]acetic acid #
• Q223600
• W-105270
• F8880-7830
• Z1203577925
• 1093737-19-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9185	91.85%
Caco-2	+	0.6955	69.55%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5430	54.30%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.9896	98.96%
P-glycoprotein substrate	-	0.9449	94.49%
CYP3A4 substrate	-	0.6970	69.70%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.9068	90.68%
CYP2C19 inhibition	-	0.9157	91.57%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	-	0.9958	99.58%
CYP inhibitory promiscuity	-	0.9969	99.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9625	96.25%
Eye irritation	+	0.9045	90.45%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8255	82.55%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.8164	81.64%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7807	78.07%
Acute Oral Toxicity (c)	III	0.5560	55.60%
Estrogen receptor binding	-	0.9084	90.84%
Androgen receptor binding	-	0.9077	90.77%
Thyroid receptor binding	-	0.8595	85.95%
Glucocorticoid receptor binding	-	0.9064	90.64%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.7139	71.39%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9542	95.42%

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	97.24%	96.09%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	90.62%	97.88%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.40%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.84%	96.95%

Plants that contains it

• Eriobotrya japonica

Cross-Links

• PubChem: 586
• LOTUS: LTS0246540
• wikiData: Q223600