Methyl benzenesulfonate

Introduction

CAS No. :	80-18-2	MDL No. :	MFCD00014737
Formula :	C7H8O3S	Boiling Point :	-
Linear Structure Formula :	C6H5SO3(CH3)	InChI Key :	-
M.W :	172.20	Pubchem ID :	-
Synonyms :		Chemical Name :	Methyl benzenesulfonate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.62
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.97 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.2 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.618 mg/ml ; 0.00359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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