4-Phenyl-3H,3'H-spiro[furan-2,1'-isobenzofuran]-3,3'-dione

Introduction

CAS No. :	38183-12-9	MDL No. :	MFCD01860207
Formula :	C17H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFKJVJIDPQDDFY-UHFFFAOYSA-N
M.W :	278.26	Pubchem ID :	37927
Synonyms :	Ro 20-7234;Fluram	Chemical Name :	4-Phenyl-3H,3'H-spiro[furan-2,1'-isobenzofuran]-3,3'-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.05
TPSA :	52.6 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0475 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.056 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00142 mg/ml ; 0.00000512 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.01

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

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