2-(1H-Imidazol-1-yl)acetic acid

Introduction

CAS No. :	22884-10-2	MDL No. :	MFCD01721800
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)CH2C(O)OH	InChI Key :	QAFBDRSXXHEXGB-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	656129
Synonyms :		Chemical Name :	2-(1H-Imidazol-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.07
TPSA :	55.12 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	24.1 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	49.3 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	90.1 mg/ml ; 0.714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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