Ethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	80-40-0	MDL No. :	MFCD00009100
Formula :	C9H12O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRZVPALEJCLXPR-UHFFFAOYSA-N
M.W :	200.25	Pubchem ID :	6638
Synonyms :	Ethyl p-toluenesulfonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.39
TPSA :	51.75 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.863 mg/ml ; 0.00431 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.61 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.113 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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