2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide

Introduction

CAS No. :	1243243-89-1	MDL No. :	MFCD22201167
Formula :	C25H21N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHZOJCQBHJUJFY-UHFFFAOYSA-N
M.W :	379.45	Pubchem ID :	57519544
Synonyms :	C59;PORCN Inhibitor II	Chemical Name :	2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.67
TPSA :	54.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00329 mg/ml ; 0.00000868 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00321 mg/ml ; 0.00000846 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000442 mg/ml ; 0.0000000001 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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