1-(2-Chloroethyl)-4-methylpiperazine dihydrochloride

Introduction

CAS No. :	5753-26-4	MDL No. :	MFCD17926367
Formula :	C7H17Cl3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQZFOKHEYIMXID-UHFFFAOYSA-N
M.W :	235.58	Pubchem ID :	11183940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.0
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.594 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.13 mg/ml ; 0.00906 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	8.08 mg/ml ; 0.0343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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