Diimidazo[1,5-a:1',5'-d]pyrazine-5,10-dione

Introduction

CAS No. :	53525-65-8	MDL No. :	MFCD01631199
Formula :	C8H4N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYAAVKFHBMJOJZ-UHFFFAOYSA-N
M.W :	188.14	Pubchem ID :	1051510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.67
TPSA :	68.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.86
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.76 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	22.5 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.91 mg/ml ; 0.0261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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