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

Introduction

CAS No. :	189502-92-9	MDL No. :	MFCD08668404
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUJUYHMGDPTLMG-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	17935379
Synonyms :

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 :	2.0
Molar Refractivity :	30.13
TPSA :	65.98 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.14
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	30.0 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	41.7 mg/ml ; 0.331 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	13.5 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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