5-(Phenylethynyl)isobenzofuran-1,3-dione

Introduction

CAS No. :	119389-05-8	MDL No. :	MFCD10574892
Formula :	C16H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPGRRPUXXWPEMV-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	11053989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.61
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0185 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.22
Solubility :	0.015 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.0021 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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