1-Ethyl-4-methylpiperazine

Introduction

CAS No. :	49860-76-6	MDL No. :	MFCD28361149
Formula :	C7H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXIOGJHPPVXTOY-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	12229105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.27
TPSA :	6.48 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	36.1 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	283.0 mg/ml ; 2.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	20.2 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P312-P370+P378-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H226-H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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