Piperazin-2-ylmethanol dihydrochloride

Introduction

CAS No. :	122323-87-9	MDL No. :	MFCD09954305
Formula :	C5H14Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGSXUBVXZCCDHZ-UHFFFAOYSA-N
M.W :	189.08	Pubchem ID :	14288865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.56
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	18.0 mg/ml ; 0.0951 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	46.9 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	43.6 mg/ml ; 0.231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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