87266-37-3|2-(1H-Imidazol-1-yl)acetic acid hydrochloride

Introduction

CAS No. :	87266-37-3	MDL No. :	MFCD00050629
Formula :	C5H7ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKZJSYXGKHQHRA-UHFFFAOYSA-N
M.W :	162.57	Pubchem ID :	13045369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	37.03
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.36 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	9.4 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	116.0 mg/ml ; 0.714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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