5-Methoxyquinazolin-4(3H)-one

Introduction

CAS No. :	135106-52-4	MDL No. :	MFCD13191850
Formula :	C9H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJIQXQRHUFZWTH-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	135510669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.86
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.41 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	6.83 mg/ml ; 0.0388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0769 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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