3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Introduction

CAS No. :	76-61-9	MDL No. :	MFCD00005869
Formula :	C27H30O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRZSXZWFJHEZBJ-UHFFFAOYSA-N
M.W :	466.59	Pubchem ID :	65565
Synonyms :		Chemical Name :	3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.66
TPSA :	92.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	6.0
Log Po/w (WLOGP) :	6.94
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.65
Solubility :	0.000104 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.00000902 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.49
Solubility :	0.00000152 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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