1-Methylpiperazine

Introduction

CAS No. :	109-01-3	MDL No. :	MFCD00005966
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	HN(C2H4)2NCH3	InChI Key :	PVOAHINGSUIXLS-UHFFFAOYSA-N
M.W :	100.16	Pubchem ID :	53167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.56
TPSA :	15.27 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-1.24
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.62
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 :	61.0 mg/ml ; 0.609 mol/l
Class :	Very soluble
Log S (Ali) :	0.53
Solubility :	342.0 mg/ml ; 3.41 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	20.7 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P241-P242-P264-P270-P271-P272-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H225-H303-H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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