Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Introduction

CAS No. :	637-07-0	MDL No. :	MFCD00000615
Formula :	C12H15ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNHUKKLJHYUCFP-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	2796
Synonyms :	ICI 28257;NSC 79389;Clofibratum;Clofibrato;Atromid-S;Ethyl clofibrate	Chemical Name :	Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.3
TPSA :	35.53 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.109 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0507 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0209 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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