4-(2,6-Difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine

Introduction

CAS No. :	1092499-93-8	MDL No. :	MFCD22419018
Formula :	C27H28F2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBPVXAOOVUAOKJ-UHFFFAOYSA-N
M.W :	490.55	Pubchem ID :	46398810
Synonyms :		Chemical Name :	4-(2,6-Difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.37
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.18
TPSA :	68.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0136 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.58
Solubility :	0.13 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.56
Solubility :	0.00000134 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

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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