3-Hydroxy-1-(4-methoxyphenyl)quinazoline-2,4(1H,3H)-dione

Introduction

CAS No. :	2109805-87-8	MDL No. :	N/A
Formula :	C15H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBJIIPZSHQTBLW-UHFFFAOYSA-N
M.W :	284.27	Pubchem ID :	132585224
Synonyms :	FEN1 Inhibitor C3	Chemical Name :	3-Hydroxy-1-(4-methoxyphenyl)quinazoline-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.84
TPSA :	73.46 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.179 mg/ml ; 0.000631 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.275 mg/ml ; 0.000969 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0787 mg/ml ; 0.000277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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