2-(4-(2-(4-Chlorobenzamido)ethyl)phenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	41859-67-0	MDL No. :	MFCD00078970
Formula :	C19H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIBYAHWJQTYFKB-UHFFFAOYSA-N
M.W :	361.82	Pubchem ID :	39042
Synonyms :	BM15075;Benzofibrate;Bezafibratum;Cedur;Difaterol;Bezatrol;Bezalip	Chemical Name :	2-(4-(2-(4-Chlorobenzamido)ethyl)phenoxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.47
TPSA :	75.63 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 :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0179 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00299 mg/ml ; 0.00000827 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000213 mg/ml ; 0.000000589 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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