1-(2-Hydroxyethyl)-4-methylpiperazine

Introduction

CAS No. :	5464-12-0	MDL No. :	MFCD03840691
Formula :	C7H16N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHTUMQYGZQYEOZ-UHFFFAOYSA-N
M.W :	144.22	Pubchem ID :	231184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.43
TPSA :	26.71 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	87.3 mg/ml ; 0.606 mol/l
Class :	Very soluble
Log S (Ali) :	0.52
Solubility :	479.0 mg/ml ; 3.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	79.3 mg/ml ; 0.55 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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