2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one

Introduction

CAS No. :	106797-53-9	MDL No. :	MFCD00085267
Formula :	C12H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJKGAPPUXSSCFI-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	86266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.91
TPSA :	66.76 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.47 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.44 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.594 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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