Ethyl 2-(phenylsulfonyl)acetate

Introduction

CAS No. :	7605-30-3	MDL No. :	MFCD00025041
Formula :	C10H12O4S	Boiling Point :	No data available
Linear Structure Formula :	C6H5SO2CH2CO2C2H5	InChI Key :	NJBWORPRIRNTLH-UHFFFAOYSA-N
M.W :	228.26	Pubchem ID :	82078
Synonyms :		Chemical Name :	Ethyl 2-(phenylsulfonyl)acetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.24
TPSA :	68.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.08 mg/ml ; 0.00912 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.03 mg/ml ; 0.00451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.139 mg/ml ; 0.000608 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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