Ethane-1,2-diyl bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	6315-52-2	MDL No. :	MFCD00008549
Formula :	C16H18O6S2	Boiling Point :	-
Linear Structure Formula :	CH3C6H4S(O)2OC2H4OS(O)2C6H4CH3	InChI Key :	LZIPBJBQQPZLOR-UHFFFAOYSA-N
M.W :	370.44	Pubchem ID :	228289
Synonyms :		Chemical Name :	Ethane-1,2-diyl bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.06
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0483 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-4.75
Solubility :	0.00652 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.00062 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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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