34487-61-1 3,3-Bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, sodium salt

Introduction

CAS No. :	34487-61-1	MDL No. :	MFCD00066901
Formula :	C19H13NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKHYOKBQJILTEI-UHFFFAOYSA-M
M.W :	376.36	Pubchem ID :	23686673
Synonyms :	Phenolsulfonephthalein sodium salt	Chemical Name :	3,3-Bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, sodium salt

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.68
TPSA :	95.04 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.32
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0132 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00785 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000257 mg/ml ; 0.000000684 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

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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