(R)-2-(Piperazin-2-yl)ethanol dihydrochloride

Introduction

CAS No. :	1565818-62-3	MDL No. :	MFCD12755493
Formula :	C6H16Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSFHLVUORJMPAB-QYCVXMPOSA-N
M.W :	203.11	Pubchem ID :	44829116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.37
TPSA :	44.29 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	10.9 mg/ml ; 0.0537 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	21.3 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	17.7 mg/ml ; 0.0873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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