6,7-Dimethoxy-2H-chromen-2-one

Introduction

CAS No. :	120-08-1	MDL No. :	MFCD00006871
Formula :	C11H10O4	Boiling Point :	-
Linear Structure Formula :	C9H4O2CH3OCH3O	InChI Key :	GUAFOGOEJLSQBT-UHFFFAOYSA-N
M.W :	206.19	Pubchem ID :	8417
Synonyms :	Aesculetin dimethyl ether;6,7-Dimethylesculetin;Escoparone;6,7-Dimethoxycoumarin	Chemical Name :	6,7-Dimethoxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.47
TPSA :	48.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.572 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.926 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0276 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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