4,4'-Thiobis(2-(tert-butyl)-5-methylphenol)

Introduction

CAS No. :	96-69-5	MDL No. :	MFCD00026287
Formula :	C22H30O2S	Boiling Point :	-
Linear Structure Formula :	S(C6H2(OH)(CH3)(C(CH3)3))2	InChI Key :	HXIQYSLFEXIOAV-UHFFFAOYSA-N
M.W :	358.54	Pubchem ID :	7308
Synonyms :		Chemical Name :	4,4'-Thiobis(2-(tert-butyl)-5-methylphenol)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.53
TPSA :	65.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	7.35
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	5.37
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	5.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.78
Solubility :	0.0000589 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.56
Solubility :	0.000000989 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000338 mg/ml ; 0.0000000944 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.92

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