2,2-Dimethylpiperazine

Introduction

CAS No. :	84477-72-5	MDL No. :	MFCD06798288
Formula :	C6H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIPWSBOFSUJCCO-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	14664186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.31
TPSA :	24.06 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.8
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	45.8 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	178.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	1.82 mg/ml ; 0.0159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P501-P240-P210-P241-P264-P280-P370+P378-P312-P337+P313-P305+P351+P338-P361+P364-P332+P313-P302+P352+P312-P405	UN#:	2926
Hazard Statements:	H311-H303-H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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