6-Methylisobenzofuran-1(3H)-one

Introduction

CAS No. :	72985-23-0	MDL No. :	MFCD12547299
Formula :	C9H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNXGZAZFHFMWPY-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	638756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.73
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.9 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.3 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.169 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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