N-(4-((4-Chlorobenzyl)oxy)pyridin-2-yl)-2-(2,6-difluorophenyl)acetamide

Introduction

CAS No. :	1415834-63-7	MDL No. :	MFCD29472572
Formula :	C20H15ClF2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GISJHCLTIVIGLX-UHFFFAOYSA-N
M.W :	388.80	Pubchem ID :	71089297
Synonyms :		Chemical Name :	N-(4-((4-Chlorobenzyl)oxy)pyridin-2-yl)-2-(2,6-difluorophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.94
TPSA :	51.22 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00427 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00357 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.71
Solubility :	0.000000749 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338-P302+P352	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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