179688-01-8|7-(Benzyloxy)-6-methoxyquinazolin-4(3H)-one

Introduction

CAS No. :	179688-01-8	MDL No. :	MFCD04115119
Formula :	C16H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCUFFSHMOAEEIL-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	135404718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.03
TPSA :	64.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0496 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0298 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000814 mg/ml ; 0.00000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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