1-(2-Methoxyethyl)piperazine

Introduction

CAS No. :	13484-40-7	MDL No. :	MFCD00191214
Formula :	C7H16N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMEMBBFDTYHTLH-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	2734638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.26
TPSA :	24.5 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	91.8 mg/ml ; 0.637 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	450.0 mg/ml ; 3.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.38 mg/ml ; 0.0512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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