2-(4-Fluorophenyl)-8,8-dimethyl-7,8-dihydroimidazo[1,2-a]pyrazin-6(5H)-one

Introduction

CAS No. :	1261118-04-0	MDL No. :	MFCD22690264
Formula :	C14H14FN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GZQJVZDBKJDVBY-UHFFFAOYSA-N
M.W :	259.28	Pubchem ID :	57521782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.96
TPSA :	46.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.512 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.53 mg/ml ; 0.00977 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00469 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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

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