Methyl 2-(piperazin-1-yl)acetate hydrochloride

Introduction

CAS No. :	196192-08-2	MDL No. :	MFCD09054704
Formula :	C7H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRABDBIXLNGWAA-UHFFFAOYSA-N
M.W :	194.66	Pubchem ID :	17559628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.43
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	17.1 mg/ml ; 0.0877 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	33.3 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	27.8 mg/ml ; 0.143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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