4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid hydrochloride

Introduction

CAS No. :	74226-22-5	MDL No. :	MFCD00475663
Formula :	C12H13ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVKDFUXBDJPRGU-UHFFFAOYSA-N
M.W :	268.70	Pubchem ID :	53000
Synonyms :		Chemical Name :	4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.23
TPSA :	64.35 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.264 mg/ml ; 0.000982 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.18 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.373 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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