2-(4-(3-Chloropropyl)piperazin-1-yl)ethanol dihydrochloride

Introduction

CAS No. :	3445-00-9	MDL No. :	MFCD09752083
Formula :	C9H21Cl3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFJQEKFGLWJWDN-UHFFFAOYSA-N
M.W :	279.64	Pubchem ID :	11970280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.77
TPSA :	26.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.956 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	2.1 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	5.17 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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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