2-Methyloctahydro-1H-pyrazino[1,2-a]pyrazine trihydrochloride

Introduction

CAS No. :	1883347-27-0	MDL No. :	MFCD29044908
Formula :	C8H20Cl3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUMKBBXIMDOSTJ-UHFFFAOYSA-N
M.W :	264.62	Pubchem ID :	92042998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.58
TPSA :	18.51 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 :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.564 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	3.32 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	54.7 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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