3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione

Introduction

CAS No. :	198474-05-4	MDL No. :	MFCD25121820
Formula :	C12H9FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXKLDYKORJEOPR-UHFFFAOYSA-N
M.W :	232.21	Pubchem ID :	23063810
Synonyms :	EOS200271	Chemical Name :	3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.65
TPSA :	61.96 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.58 mg/ml ; 0.00682 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.89 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0122 mg/ml ; 0.0000527 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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