2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	118591-58-5	MDL No. :	MFCD22574797
Formula :	C11H16O5S	Boiling Point :	-
Linear Structure Formula :	C4H10O3SO2C7H6	InChI Key :	KLDLLRZCWYKJBD-UHFFFAOYSA-N
M.W :	260.31	Pubchem ID :	11253971
Synonyms :		Chemical Name :	2-(2-Hydroxyethoxy)ethyl 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.25
TPSA :	81.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	6.0 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	3.36 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.15 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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