1-Methyl-4-(piperidin-4-yl)piperazine

Introduction

CAS No. :	53617-36-0	MDL No. :	MFCD03274729
Formula :	C10H21N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRYYJGQKVGZGSB-UHFFFAOYSA-N
M.W :	183.29	Pubchem ID :	795707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.29
TPSA :	18.51 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	16.9 mg/ml ; 0.092 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	131.0 mg/ml ; 0.712 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	10.1 mg/ml ; 0.0552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403-P501	UN#:	3259
Hazard Statements:	H314-H302+H312	Packing Group:	Ⅲ
GHS Pictogram:

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