8-Bromo-6-fluoroquinazolin-4(3H)-one

Introduction

CAS No. :	1204101-90-5	MDL No. :	MFCD14706747
Formula :	C8H4BrFN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVGOTLYUGXMXLQ-UHFFFAOYSA-N
M.W :	243.03	Pubchem ID :	135742266
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 :	1.0
Molar Refractivity :	50.02
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
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) :	1.49
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.335 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.08 mg/ml ; 0.00854 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0103 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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