1-(Piperidin-4-yl)piperazine trihydrochloride

Introduction

CAS No. :	1217074-64-0	MDL No. :	MFCD17392589
Formula :	C9H22Cl3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUMYQEJJJPWPSJ-UHFFFAOYSA-N
M.W :	278.65	Pubchem ID :	53326961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.29
TPSA :	27.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.394 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.26 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	7.33 mg/ml ; 0.0263 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine