1732-96-3 Ethane-1,2-diyl bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)

Introduction

CAS No. :	1732-96-3	MDL No. :	MFCD00082947
Formula :	C20H10O10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQBLBHYWXZNCJZ-UHFFFAOYSA-N
M.W :	410.29	Pubchem ID :	74420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.82
TPSA :	139.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.125 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00996 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00288 mg/ml ; 0.00000701 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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