9-Bromo-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

Introduction

CAS No. :	882517-92-2	MDL No. :	MFCD14584721
Formula :	C9H5BrN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HLXDEXWXUULCPP-UHFFFAOYSA-N
M.W :	265.07	Pubchem ID :	135766855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.81
TPSA :	63.05 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.68

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 :	0.169 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.608 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0442 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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