2-(2-Iminoimidazolidin-1-yl)acetic acid

Introduction

CAS No. :	35404-50-3	MDL No. :	MFCD00134455
Formula :	C5H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMHZIUVRYRVYBA-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	2896
Synonyms :	AM 285;1-Carboxymethyl-2-iminoimidazolidine	Chemical Name :	2-(2-Iminoimidazolidin-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.93
TPSA :	76.42 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	-1.85
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.03
Solubility :	153.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.13
Solubility :	106.0 mg/ml ; 0.744 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.11
Solubility :	186.0 mg/ml ; 1.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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