2-Guanidinoacetic acid

Introduction

CAS No. :	352-97-6	MDL No. :	MFCD00004278
Formula :	C3H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPMFZUMJYQTVII-UHFFFAOYSA-N
M.W :	117.11	Pubchem ID :	763
Synonyms :	Guanidinoacetic acid;GAA;AI3-17119;NSC 26360;NSC 227847;NSC 1901;Guanidinoacetate	Chemical Name :	2-Guanidinoacetic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	27.41
TPSA :	99.2 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.59
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.45
Log Po/w (MLOGP) :	-3.63
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	-1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.48
Solubility :	356.0 mg/ml ; 3.04 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.23
Solubility :	68.4 mg/ml ; 0.584 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.61
Solubility :	475.0 mg/ml ; 4.06 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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