N-Methyl-N-(N-phosphonocarbamimidoyl)glycine, disodium salt

Introduction

CAS No. :	922-32-7	MDL No. :	MFCD00014351
Formula :	C4H8N3Na2O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	255.08	Pubchem ID :	-
Synonyms :	Disodium creatine phosphate;Phosphocreatine disodium salt;Creatine phosphate disodium salt	Chemical Name :	N-Methyl-N-(N-phosphonocarbamimidoyl)glycine, disodium salt

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	53.76
TPSA :	223.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-41.64
Log Po/w (XLOGP3) :	-5.15
Log Po/w (WLOGP) :	-2.75
Log Po/w (MLOGP) :	-5.65
Log Po/w (SILICOS-IT) :	-1.81
Consensus Log Po/w :	-11.4

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	1.33
Solubility :	7780.0 mg/ml ; 21.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	4640.0 mg/ml ; 12.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.92
Solubility :	3050.0 mg/ml ; 8.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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