7169-34-8 Benzofuran-3(2H)-one

Introduction

CAS No. :	7169-34-8	MDL No. :	MFCD00051810
Formula :	C8H6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGKPCLNUSDGXGT-UHFFFAOYSA-N
M.W :	134.13	Pubchem ID :	23556
Synonyms :		Chemical Name :	Benzofuran-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.21
TPSA :	26.3 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.47

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 :	1.22 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	3.15 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.383 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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