5,6,7-Trifluoroindoline-2,3-dione

Introduction

CAS No. :	107583-37-9	MDL No. :	MFCD09739194
Formula :	C8H2F3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PEUYIHPRMAETGU-UHFFFAOYSA-N
M.W :	201.10	Pubchem ID :	10420347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.03
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.81 mg/ml ; 0.00898 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	5.3 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0481 mg/ml ; 0.000239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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