1-(((4-Chlorophenoxy)carbonyl)oxy)ethyl isobutyrate

Introduction

CAS No. :	1622940-14-0	MDL No. :	MFCD29920546
Formula :	C13H15ClO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSHOSCHERXEKED-UHFFFAOYSA-N
M.W :	286.71	Pubchem ID :	86299407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.75
TPSA :	61.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0276 mg/ml ; 0.0000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00191 mg/ml ; 0.00000666 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.118 mg/ml ; 0.000411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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