4,4-Dimethylpiperidine-2,6-dione

Introduction

CAS No. :	1123-40-6	MDL No. :	MFCD00006671
Formula :	C7H11NO2	Boiling Point :	-
Linear Structure Formula :	C5H5(CH3)2NO2	InChI Key :	YUJCWMGBRDBPDL-UHFFFAOYSA-N
M.W :	141.17	Pubchem ID :	14292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.51
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	21.9 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	29.7 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.07 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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