((Oxybis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	37860-51-8	MDL No. :	MFCD00075239
Formula :	C22H30O9S2	Boiling Point :	-
Linear Structure Formula :	(OCH2CH2)4O(O2SC6H4CH3)2	InChI Key :	SLAONPBUWDUSSO-UHFFFAOYSA-N
M.W :	502.60	Pubchem ID :	3706987
Synonyms :		Chemical Name :	((Oxybis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	16
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.16
TPSA :	131.19 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.71
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0946 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.87
Solubility :	0.00679 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.0000252 mg/ml ; 0.0000000502 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

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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