1107-00-2 5,5'-(Perfluoropropane-2,2-diyl)bis(isobenzofuran-1,3-dione)

Introduction

CAS No. :	1107-00-2	MDL No. :	MFCD00039143
Formula :	C19H6F6O6	Boiling Point :	No data available
Linear Structure Formula :	((C2O3)C6H3)2C(CF3)2	InChI Key :	QHHKLPCQTTWFSS-UHFFFAOYSA-N
M.W :	444.24	Pubchem ID :	70677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	4
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.27
TPSA :	86.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00134 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.16
Solubility :	0.00031 mg/ml ; 0.000000697 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000781 mg/ml ; 0.000000176 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H400	Packing Group:	Ⅲ
GHS Pictogram:

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