24124-59-2 Methylene bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	24124-59-2	MDL No. :	MFCD10568564
Formula :	C15H16O6S2	Boiling Point :	No data available
Linear Structure Formula :	CH2(OSO2C6H4CH3)2	InChI Key :	LEXULLPDKRNGQG-UHFFFAOYSA-N
M.W :	356.41	Pubchem ID :	330356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.25
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0413 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-4.85
Solubility :	0.00506 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00148 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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