Hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one

Introduction

CAS No. :	117810-52-3	MDL No. :	MFCD08752614
Formula :	C7H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHFXPKPIPBNKFI-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	10820612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.26
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	-1.18
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	87.4 mg/ml ; 0.624 mol/l
Class :	Very soluble
Log S (Ali) :	0.6
Solubility :	558.0 mg/ml ; 3.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	20.4 mg/ml ; 0.145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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