(S)-2-Methylpiperazine

Introduction

CAS No. :	74879-18-8	MDL No. :	MFCD00171452
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOMNTHCQHJPVAZ-YFKPBYRVSA-N
M.W :	100.16	Pubchem ID :	2734219
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 :	2.0
Molar Refractivity :	37.47
TPSA :	24.06 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-1.19
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.78
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) :	-0.19
Solubility :	64.7 mg/ml ; 0.645 mol/l
Class :	Very soluble
Log S (Ali) :	0.39
Solubility :	246.0 mg/ml ; 2.45 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	6.77 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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