4,4-Dimethyl-1-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)piperidine-2,6-dione

Introduction

CAS No. :	83928-76-1	MDL No. :	MFCD00868196
Formula :	C19H29N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QOIGKGMMAGJZNZ-UHFFFAOYSA-N
M.W :	359.47	Pubchem ID :	55191
Synonyms :		Chemical Name :	4,4-Dimethyl-1-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)piperidine-2,6-dione

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.2
TPSA :	69.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.401 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.52 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0192 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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