6,7-Dimethoxy-3H-1-isobenzofuranone

Introduction

CAS No. :	569-31-3	MDL No. :	MFCD00219354
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORFFGRQMMWVHIB-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	68437
Synonyms :	Meconin;Opianyl;NSC 35547	Chemical Name :	6,7-Dimethoxy-3H-1-isobenzofuranone

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.75
TPSA :	44.76 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.76 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.87 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.283 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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