cis-2,6-Dimethylpiperazine

Introduction

CAS No. :	21655-48-1	MDL No. :	MFCD07772435
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFNWESYYDINUHV-OLQVQODUSA-N
M.W :	114.19	Pubchem ID :	6950261
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 :	42.28
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	31.9 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	97.9 mg/ml ; 0.857 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.11 mg/ml ; 0.0448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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