7-Methoxy-6-(3-morpholinopropoxy)quinazolin-4(3H)-one

Introduction

CAS No. :	199327-61-2	MDL No. :	MFCD12760130
Formula :	C16H21N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFUBWLXSYCFZEH-UHFFFAOYSA-N
M.W :	319.36	Pubchem ID :	135399673
Synonyms :		Chemical Name :	7-Methoxy-6-(3-morpholinopropoxy)quinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.97
TPSA :	76.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	2.17 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	4.44 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0105 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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