4-(Azetidin-3-yl)-1-methylpiperazin-2-one dihydrochloride

Introduction

CAS No. :	1403766-76-6	MDL No. :	MFCD22581554
Formula :	C8H17Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCAJYOCFSXFRPV-UHFFFAOYSA-N
M.W :	242.15	Pubchem ID :	72208303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.81
TPSA :	35.58 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.54 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	30.5 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	63.3 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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