2-(1-Methylguanidino)acetic acid

Introduction

CAS No. :	57-00-1	MDL No. :	MFCD00004282
Formula :	C4H9N3O2	Boiling Point :	-
Linear Structure Formula :	H2NC(NH)N(CH3)CH2COOH	InChI Key :	CVSVTCORWBXHQV-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	586
Synonyms :	Methylguanidoacetic acid	Chemical Name :	2-(1-Methylguanidino)acetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.31
TPSA :	90.41 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) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.81
Consensus Log Po/w :	-0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.28
Solubility :	251.0 mg/ml ; 1.91 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.24
Solubility :	76.2 mg/ml ; 0.581 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.92
Solubility :	1090.0 mg/ml ; 8.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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