17178-10-8 2-Methoxyethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	17178-10-8	MDL No. :	MFCD00025910
Formula :	C10H14O4S	Boiling Point :	-
Linear Structure Formula :	CH3OCH2CH2OSO2C6H4CH3	InChI Key :	TZXJJSAQSRHKCZ-UHFFFAOYSA-N
M.W :	230.28	Pubchem ID :	86977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.29
TPSA :	60.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.04 mg/ml ; 0.00886 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.52 mg/ml ; 0.00659 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0927 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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