5-Fluoroindoline-2,3-dione

Introduction

CAS No. :	443-69-6	MDL No. :	MFCD00022795
Formula :	C8H4FNO2	Boiling Point :	-
Linear Structure Formula :	HNCCHCHCFCHCC(O)CO	InChI Key :	GKODDAXOSGGARJ-UHFFFAOYSA-N
M.W :	165.12	Pubchem ID :	236566
Synonyms :		Chemical Name :	5-Fluoroindoline-2,3-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.11
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.29 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.49 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.148 mg/ml ; 0.000895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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