2,5-Dioxopyrrolidin-1-yl 3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylate

Introduction

CAS No. :	92557-80-7	MDL No. :	MFCD00077322
Formula :	C25H15NO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GECIDMICWWDIBO-UHFFFAOYSA-N
M.W :	473.39	Pubchem ID :	2762599
Synonyms :	5-Carboxyfluorescein N-Succinimidyl Ester;CFSE;5-FAM N-succinimidyl ester;5-Carboxyfluorescein-N-hydroxysuccinimide ester;5-Carboxyfluorescein NHS ester	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.54
TPSA :	139.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0163 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00514 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000535 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.41

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

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