5-Fluoroquinazoline-2,4(1H,3H)-dione

Introduction

CAS No. :	192570-33-5	MDL No. :	MFCD09954841
Formula :	C8H5FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPPSJUCAPOKSHS-UHFFFAOYSA-N
M.W :	180.14	Pubchem ID :	643346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.15
TPSA :	65.72 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.45 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.81 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0683 mg/ml ; 0.000379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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