Propane-1,3-diyl bis(4-methylbenzenesulfonate)

Introduction

CAS No. :	5469-66-9	MDL No. :	MFCD00013392
Formula :	C17H20O6S2	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO3CH2CH2CH2OSO2C6H4CH3	InChI Key :	ODVREDGIWSDQFD-UHFFFAOYSA-N
M.W :	384.47	Pubchem ID :	230370
Synonyms :		Chemical Name :	Propane-1,3-diyl bis(4-methylbenzenesulfonate)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.87
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0298 mg/ml ; 0.0000774 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00293 mg/ml ; 0.00000762 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000261 mg/ml ; 0.000000678 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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