N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-fluoro-3-methyl-[2,4'-bipyridin]-5-yl)acetamide

Introduction

CAS No. :	1243245-18-2	MDL No. :	MFCD30343851
Formula :	C24H25FN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXXNRMISICMFNS-UHFFFAOYSA-N
M.W :	448.49	Pubchem ID :	46927297
Synonyms :		Chemical Name :	N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-fluoro-3-methyl-[2,4'-bipyridin]-5-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.25
TPSA :	91.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.109 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.282 mg/ml ; 0.000628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000187 mg/ml ; 0.0000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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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