6-Bromo-7-methoxy-2-methylquinazolin-4(3H)-one

Introduction

CAS No. :	2230840-06-7	MDL No. :	MFCD32264842
Formula :	C10H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEDBTOMTQCSLRX-UHFFFAOYSA-N
M.W :	269.09	Pubchem ID :	137293409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.52
TPSA :	54.98 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.44 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	2.1 mg/ml ; 0.00782 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00671 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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