6-(Benzyloxy)-7-methoxyquinazolin-4(1H)-one

Introduction

CAS No. :	286371-64-0	MDL No. :	MFCD13185883
Formula :	C16H14N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEDIEWQHFJNDTF-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	135497017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.83
TPSA :	64.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.163 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.214 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000268 mg/ml ; 0.000000951 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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

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