2,4,6,8-Tetrahydroxypyrimido[5,4-d]pyrimidine

Introduction

CAS No. :	6713-54-8	MDL No. :	MFCD00129147
Formula :	C6H4N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEKJTVBUDUYZOU-UHFFFAOYSA-N
M.W :	196.12	Pubchem ID :	81210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.43
TPSA :	131.44 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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.26
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	-2.41
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	-0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	97.0 mg/ml ; 0.495 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	122.0 mg/ml ; 0.624 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.19 mg/ml ; 0.00607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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