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

Introduction

CAS No. :	136927-63-4	MDL No. :	MFCD09834911
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFASPBCAVCUZES-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	15662088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.02
TPSA :	37.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	4.96 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	43.5 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.47 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine