13794-72-4|6,7-Dimethoxy-1H-quinazolin-4-one

Introduction

CAS No. :	13794-72-4	MDL No. :	MFCD01570147
Formula :	C10H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMSRMHGCZUXCMJ-UHFFFAOYSA-N
M.W :	206.20	Pubchem ID :	135495016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.35
TPSA :	64.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.44 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.76 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0657 mg/ml ; 0.000318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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