6-Bromoquinazoline-2,4(1H,3H)-dione

Introduction

CAS No. :	88145-89-5	MDL No. :	MFCD00462868
Formula :	C8H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZDVFUAHGLJVQG-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	617686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.89
TPSA :	65.72 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.362 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.862 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.024 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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