76823-03-5 3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid

Introduction

CAS No. :	76823-03-5	MDL No. :	MFCD00036874
Formula :	C21H12O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJYVEMPWNAYQQN-UHFFFAOYSA-N
M.W :	376.32	Pubchem ID :	123755
Synonyms :	5-Carboxyfluorescein	Chemical Name :	3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.7
TPSA :	113.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0136 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00384 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.00119 mg/ml ; 0.00000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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

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