63196-11-2 5-(4-Methoxyphenoxy)isobenzofuran-1,3-dione

Introduction

CAS No. :	63196-11-2	MDL No. :	N/A
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPNKLRCSVDVGQD-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	12380404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.2
TPSA :	61.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0818 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0486 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.0038 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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

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