Phosphocreatine

Details

• Internal ID: 6b734662-7a51-481e-b52c-4f617ac59a62
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
• SMILES (Canonical): CN(CC(=O)O)C(=NP(=O)(O)O)N
• SMILES (Isomeric): CN(CC(=O)O)/C(=N/P(=O)(O)O)/N
• InChI: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
• InChI Key: DRBBFCLWYRJSJZ-UHFFFAOYSA-N
• Popularity: 15,581 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀N₃O₅P
• Molecular Weight: 211.11 g/mol
• Exact Mass: 211.03580743 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -1.59
• H-Bond Acceptor: 2
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• phosphocreatine
• phosphorylcreatine
• N-phosphocreatine
• fosfocreatine
• creatine-P
• 67-07-2
• N-Phosphorylcreatine
• N-(Phosphonoamidino)sarcosine
• Phosphagen
• Creatinephosphoric acid
• Creatine phosphic acid
• N-(N-Phosphonoamido)sarcosine
• 020IUV4N33
• CHEBI:17287
• Glycine, N-(imino(phosphonoamino)methyl)-N-methyl-
• 2-(1-methyl-3-phosphonocarbamimidamido)acetic acid
• Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-
• DTXSID0058776
• Phosphate, Creatine
• RefChem:173557
• 2-(methyl-(N'-phosphonocarbamimidoyl)amino)acetic acid
• 2-(methyl-((E)-N'-phosphonocarbamimidoyl)amino)acetic acid
• Disodium Salt Phosphocreatine
• DTXCID6044852
• CHEBI:64618
• 200-643-9
• 2-(methyl-((Z)-N'-phosphonocarbamimidoyl)amino)acetic acid
• N-(phosphonoamidino)-Sarcosine
• 2-(1-Methyl-3-phosphonoguanidino)acetic acid
• N-Phosphorocreatine
• EINECS 200-643-9
• [[imino(phosphonoamino)methyl](methyl)amino]acetic acid
• {[imino(phosphonoamino)methyl](methyl)amino}acetic acid
• UNII-020IUV4N33
• MFCD00152044
• Creatine phosphate; Creatinephosphoric acid
• N(omega)-Phosphonocreatine
• bmse000079
• PHOSPHOCREATINE [MI]
• 2-(N-methyl-N'-phosphonocarbamimidamido)acetic acid
• CHEMBL1204644
• CREATINE PHOSPHATE [MART.]
• CREATINE PHOSPHATE [WHO-DD]
• HY-D0885
• STL452993
• AKOS027340220
• DB13191
• EBC-618589
• AS-12479
• 2-(1-Methyl-3-phosphonoguanidino)aceticacid
• CS-0013742
• C02305
• N-[imino(phosphonoamino)methyl]-N-methyl-Glycine
• 067C072

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8547	85.47%
Caco-2	-	0.6420	64.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5932	59.32%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9581	95.81%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9035	90.35%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.8730	87.30%
CYP3A4 substrate	-	0.5987	59.87%
CYP2C9 substrate	-	0.6074	60.74%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.8630	86.30%
CYP2C19 inhibition	-	0.8431	84.31%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.8514	85.14%
CYP2C8 inhibition	-	0.9864	98.64%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9540	95.40%
Eye irritation	-	0.6024	60.24%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8147	81.47%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6289	62.89%
skin sensitisation	-	0.8329	83.29%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6028	60.28%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	-	0.8320	83.20%
Androgen receptor binding	-	0.8992	89.92%
Thyroid receptor binding	-	0.7044	70.44%
Glucocorticoid receptor binding	-	0.8646	86.46%
Aromatase binding	-	0.7273	72.73%
PPAR gamma	+	0.6461	64.61%
Honey bee toxicity	-	0.9032	90.32%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.7540	75.40%

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	98.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.35%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.79%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.69%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.79%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.70%	87.67%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.54%	97.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.82%	94.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9548602
• LOTUS: LTS0104544
• wikiData: Q1984607