179688-29-0|6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one

Introduction

CAS No. :	179688-29-0	MDL No. :	MFCD02678087
Formula :	C14H18N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMQWTUWLIGJTQD-UHFFFAOYSA-N
M.W :	294.30	Pubchem ID :	135409305
Synonyms :		Chemical Name :	6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.75
TPSA :	82.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	5.74 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	6.58 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00769 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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