6-Bromo-3,4-dihydroquinazolin-2(1H)-one

Introduction

CAS No. :	1246765-38-7	MDL No. :	MFCD13180559
Formula :	C8H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPMQSNAFKKEZAK-UHFFFAOYSA-N
M.W :	227.06	Pubchem ID :	66683712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.54
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.974 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	5.09 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.036 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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