5,6-Difluoroindoline-2,3-dione

Introduction

CAS No. :	774-47-0	MDL No. :	MFCD02998377
Formula :	C8H3F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQIJOGDQWRLSQW-UHFFFAOYSA-N
M.W :	183.11	Pubchem ID :	1926308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.07
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.98 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.71 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0845 mg/ml ; 0.000461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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