4-Fluoro-2-(methylsulfonyl)aniline

Introduction

CAS No. :	1197193-21-7	MDL No. :	MFCD13191582
Formula :	C7H8FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKNIYDMDXQVUQA-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	53429610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.9
TPSA :	68.54 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) :	-9.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-2.87
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	586.0 mg/ml ; 3.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.99
Solubility :	18400.0 mg/ml ; 97.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.442 mg/ml ; 0.00233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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