28888-44-0 6,7-Dimethoxyquinazoline-2,4-dione

Introduction

CAS No. :	28888-44-0	MDL No. :	MFCD00023889
Formula :	C10H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWNQIIMVPSMYEM-UHFFFAOYSA-N
M.W :	222.20	Pubchem ID :	120081
Synonyms :		Chemical Name :	6,7-Dimethoxyquinazoline-2,4-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.17
TPSA :	84.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.25 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.95 mg/ml ; 0.0088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0872 mg/ml ; 0.000393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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