(S)-1,2-Dimethylpiperazine

Introduction

CAS No. :	485841-52-9	MDL No. :	MFCD11858472
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARHYWWAJZDAYDJ-LURJTMIESA-N
M.W :	114.19	Pubchem ID :	28305740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	42.37
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	30.5 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	139.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	15.6 mg/ml ; 0.137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅲ
GHS Pictogram:

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