Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate

Introduction

CAS No. :	49562-28-9	MDL No. :	MFCD00133314
Formula :	C20H21ClO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMTINGFKWWXKFG-UHFFFAOYSA-N
M.W :	360.83	Pubchem ID :	3339
Synonyms :	NSC-281319	Chemical Name :	Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.98
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	4.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00214 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000344 mg/ml ; 0.000000953 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000112 mg/ml ; 0.00000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

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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