2-((4-Fluorophenyl)sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one

Introduction

CAS No. :	272786-64-8	MDL No. :	MFCD20526948
Formula :	C13H15FN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNRTZFZAFBIBJP-UHFFFAOYSA-N
M.W :	298.33	Pubchem ID :	9861054
Synonyms :	DM232	Chemical Name :	2-((4-Fluorophenyl)sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.93
TPSA :	66.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	2.17 mg/ml ; 0.00726 mol/l
Class :	Soluble
Log S (Ali) :	-1.53
Solubility :	8.8 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.41 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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