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

Introduction

CAS No. :	126055-32-1	MDL No. :	MFCD12031872
Formula :	C7H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVYZDOQALWYSEJ-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	22127112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	59.03
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.69 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.2 mg/ml ; 0.0613 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.83 mg/ml ; 0.0343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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