N-(4-Chloropyridin-3-yl)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methyl)piperazine-1-carboxamide

Introduction

CAS No. :	1346528-50-4	MDL No. :	MFCD29047142
Formula :	C18H17ClF2N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWGYNGCRVZLMCS-UHFFFAOYSA-N
M.W :	410.80	Pubchem ID :	54576693
Synonyms :	JNJ-5279	Chemical Name :	N-(4-Chloropyridin-3-yl)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methyl)piperazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.37
TPSA :	66.93 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.043 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.103 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.00114 mg/ml ; 0.00000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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