Sodium 5,5'-((2-hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate)

Introduction

CAS No. :	15826-37-6	MDL No. :
Formula :	C23H14Na2O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLARUOGDXDTHEH-UHFFFAOYSA-L
M.W :	512.33	Pubchem ID :	27503
Synonyms :	Disodium Cromoglycate;FPL-670	Chemical Name :	Sodium 5,5'-((2-hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate)

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.84
TPSA :	179.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-26.12
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	-4.56

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0398 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00251 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000999 mg/ml ; 0.00000195 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

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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