3,3,4-Trimethylpiperazin-2-one

Introduction

CAS No. :	86290-99-5	MDL No. :	MFCD19216480
Formula :	C7H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUYMYRKAVSCKOJ-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	20310182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.41
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	28.2 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	89.9 mg/ml ; 0.632 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	5.78 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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