1,2,4,5-Tetrakis(tert-butylthio)benzene

Introduction

CAS No. :	447463-65-2	MDL No. :	MFCD08276431
Formula :	C22H38S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOCUYYPERSWXJI-UHFFFAOYSA-N
M.W :	430.80	Pubchem ID :	11812054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.16
TPSA :	101.2 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) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	7.9
Log Po/w (WLOGP) :	9.25
Log Po/w (MLOGP) :	7.63
Log Po/w (SILICOS-IT) :	7.66
Consensus Log Po/w :	7.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.13
Solubility :	0.0000319 mg/ml ; 0.000000074 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.87
Solubility :	0.0000000575 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000115 mg/ml ; 0.0000000266 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

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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