2-Fluoro-4-(methylsulfonyl)toluene

Introduction

CAS No. :	828270-60-6	MDL No. :	MFCD14585007
Formula :	C8H9FO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVSGZPNRSFBICJ-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	53417039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.46
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.877 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.41 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0788 mg/ml ; 0.000419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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