5-(2-Methoxyphenoxy)-[2,2'-bipyrimidine]-4,6[1H,5H]-dione

Introduction

CAS No. :	150728-12-4	MDL No. :	MFCD09879703
Formula :	C15H12N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJMPECSQUMNGPA-UHFFFAOYSA-N
M.W :	312.28	Pubchem ID :	11109730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.94
TPSA :	102.77 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.766 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.41 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.0054 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.54

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

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