2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one

Introduction

CAS No. :	1044870-39-4	MDL No. :	MFCD18633270
Formula :	C20H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NETXMUIMUZJUTB-UHFFFAOYSA-N
M.W :	370.40	Pubchem ID :	135564749
Synonyms :	RVX-208;RVX000222	Chemical Name :	2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.18
TPSA :	93.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.086 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.045 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000732 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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

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