76-60-8 3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Introduction

CAS No. :	76-60-8	MDL No. :	MFCD00005874
Formula :	C21H14Br4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRPHFZCDPYBUAU-UHFFFAOYSA-N
M.W :	698.01	Pubchem ID :	6451
Synonyms :		Chemical Name :	3,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.3
TPSA :	92.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	6.51
Log Po/w (WLOGP) :	7.75
Log Po/w (MLOGP) :	5.51
Log Po/w (SILICOS-IT) :	6.54
Consensus Log Po/w :	5.98

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.57
Solubility :	0.00000189 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.24
Solubility :	0.00000399 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.95
Solubility :	0.0000000783 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

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