1,3,4,6,7,11b-Hexahydro-2H-pyrazino[2,1-a]isoquinoline

Introduction

CAS No. :	5234-86-6	MDL No. :	MFCD00868587
Formula :	C12H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCVCXWHEHAKJCG-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	179345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.9
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.63 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (Ali) :	-1.09
Solubility :	15.4 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.114 mg/ml ; 0.000608 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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