N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-me

Introduction

CAS No. :	1403254-99-8	MDL No. :	MFCD24849415
Formula :	C34H44N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSQSAUGJQHDYNO-UHFFFAOYSA-N
M.W :	572.74	Pubchem ID :	66558664
Synonyms :	EPZ-6438	Chemical Name :	N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.47
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	172.07
TPSA :	86.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	4.39

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.00119 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.00111 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.88
Solubility :	0.0000000748 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.43

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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