6-Methoxy-2H-furo[2,3-h]chromen-2-one

Introduction

CAS No. :	483-66-9	MDL No. :	MFCD00597230
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLCJNIBLOSKIQW-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	108104
Synonyms :		Chemical Name :	6-Methoxy-2H-furo[2,3-h]chromen-2-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.75
TPSA :	52.58 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.18

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 :	0.213 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.357 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00501 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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