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

Introduction

CAS No. :	143-74-8	MDL No. :	MFCD00003552
Formula :	C19H14O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BELBBZDIHDAJOR-UHFFFAOYSA-N
M.W :	354.38	Pubchem ID :	4766
Synonyms :	Phenolsulfonephthalein	Chemical Name :	3,3-Bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.57
TPSA :	92.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0162 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00847 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000242 mg/ml ; 0.000000684 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine