Pentaethylene glycol di-p-toluenesulfonate

Introduction

CAS No. :	41024-91-3	MDL No. :	MFCD00012204
Formula :	C24H34O10S2	Boiling Point :	-
Linear Structure Formula :	CH3(C6H4)SO2O(CH2CH2O)5O2S(C6H4)CH3	InChI Key :	BUHGDYPBQWWWQS-UHFFFAOYSA-N
M.W :	546.65	Pubchem ID :	361968
Synonyms :	Penta(ethylene glycol) bis(p-toluenesulfonate);Bis-Tos-PEG5;Tos-PEG6-Tos;Pentaethylene glycol di-p-toluenesulfonate;Bis-Tos-PEG5)	Chemical Name :	Pentaethylene glycol di-p-toluenesulfonate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	19
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.86
TPSA :	140.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.28
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.113 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-4.91
Solubility :	0.00676 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.8
Solubility :	0.00000874 mg/ml ; 0.000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

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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