778-28-9 Butyl 4-methylbenzenesulfonate

Introduction

CAS No. :	778-28-9	MDL No. :	MFCD00027203
Formula :	C11H16O3S	Boiling Point :	-
Linear Structure Formula :	C4H9OSO2C6H4CH3	InChI Key :	QYJXDIUNDMRLAO-UHFFFAOYSA-N
M.W :	228.31	Pubchem ID :	13066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.01
TPSA :	51.75 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.277 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0849 mg/ml ; 0.000372 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0199 mg/ml ; 0.0000873 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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