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

Introduction

CAS No. :	215115-09-6	MDL No. :	MFCD08436077
Formula :	C9H7BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEBPNLDDFILTLR-UHFFFAOYSA-N
M.W :	239.07	Pubchem ID :	135743687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.03
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.239 mg/ml ; 0.000999 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.1 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0079 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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