1,4-Bis(2-chloroethyl)piperazine

Introduction

CAS No. :	1009-85-4	MDL No. :	MFCD01703917
Formula :	C8H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPFYIYQIGQYIMC-UHFFFAOYSA-N
M.W :	211.13	Pubchem ID :	70522
Synonyms :		Chemical Name :	1,4-Bis(2-chloroethyl)piperazine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.67
TPSA :	6.48 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.42 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	21.4 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.638 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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