7-Methoxy-2H-chromen-2-one

Introduction

CAS No. :	531-59-9	MDL No. :	MFCD00006876
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIIALPBMIOVAHH-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	10748
Synonyms :	7-Methoxycoumarin;Methyl umbelliferyl ether;NSC 404559;Methylumbelliferone;Gerniarin;Ayapanin;Herniarine	Chemical Name :	7-Methoxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.98
TPSA :	39.44 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.518 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.15 mg/ml ; 0.00653 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0324 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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