4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Introduction

CAS No. :	482-27-9	MDL No. :	MFCD00017407
Formula :	C13H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFMAXQKDIGCMTL-UHFFFAOYSA-N
M.W :	246.22	Pubchem ID :	68079
Synonyms :	NSC 217988;NSC 401288	Chemical Name :	4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.24
TPSA :	61.81 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 :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.241 mg/ml ; 0.000977 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.315 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00426 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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

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