Methyl 4-methylbenzenesulfonate

Introduction

CAS No. :	80-48-8	MDL No. :	MFCD00008417
Formula :	C8H10O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUQUOGPMUUJORT-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	6645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.59
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.17 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.08 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.27 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501	UN#:	3265
Hazard Statements:	H302-H314-H317-H401	Packing Group:	Ⅱ
GHS Pictogram:

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