1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanol

Introduction

CAS No. :	24155-42-8	MDL No. :	MFCD00044708
Formula :	C11H10Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKVLTPAGJIYSGN-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	32238
Synonyms :		Chemical Name :	1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.96
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.1 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.209 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0234 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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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