2-(1-Methylguanidino)acetic acid hydrate

Introduction

CAS No. :	6020-87-7	MDL No. :	MFCD00071582
Formula :	C4H11N3O3	Boiling Point :	-
Linear Structure Formula :	NH(NH2)CN(CH3)CH2COOH·H2O	InChI Key :	MEJYXFHCRXAUIL-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	80116
Synonyms :	Creatine monohydrate	Chemical Name :	2-(1-Methylguanidino)acetic acid hydrate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	35.36
TPSA :	99.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-1.64
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	-1.81
Consensus Log Po/w :	-1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.47
Solubility :	437.0 mg/ml ; 2.93 mol/l
Class :	Highly soluble
Log S (Ali) :	0.06
Solubility :	171.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.92
Solubility :	1240.0 mg/ml ; 8.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine