3-Guanidinopropanoic acid

Introduction

CAS No. :	353-09-3	MDL No. :
Formula :	C4H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMXXSJLYVJEBHI-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	67701
Synonyms :	RGX-202;3-Guanidinopropionic acid;PNU 10483;β-GPA	Chemical Name :	3-Guanidinopropanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	32.21
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) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.23
Log Po/w (XLOGP3) :	-1.45
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.52
Solubility :	439.0 mg/ml ; 3.35 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.13
Solubility :	97.3 mg/ml ; 0.742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.19
Solubility :	202.0 mg/ml ; 1.54 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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