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

Introduction

CAS No. :	436099-90-0	MDL No. :	MFCD06801088
Formula :	C10H22ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFXOQCRWOVUFJV-UHFFFAOYSA-N
M.W :	219.76	Pubchem ID :	45074780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	73.26
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.76 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	23.1 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	12.1 mg/ml ; 0.0552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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