2-(4-Methylpiperazin-1-yl)ethanamine

Introduction

CAS No. :	934-98-5	MDL No. :	MFCD03701701
Formula :	C7H17N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOWUDHPKGOIDIX-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	70284
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 :	49.98
TPSA :	32.5 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-1.57
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	128.0 mg/ml ; 0.896 mol/l
Class :	Very soluble
Log S (Ali) :	0.67
Solubility :	669.0 mg/ml ; 4.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	48.0 mg/ml ; 0.335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P272-P280-P305+P351+P338-P310-P330-P331-P303+P361+P353-P304+P340-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H314-H317-H302+H312	Packing Group:	Ⅲ
GHS Pictogram:

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