3-Fluoro-4-(methylsulfonamido)benzoic acid

Introduction

CAS No. :	716361-59-0	MDL No. :	MFCD18285558
Formula :	C8H8FNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYIDDQNOFZGHAR-UHFFFAOYSA-N
M.W :	233.22	Pubchem ID :	59128732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.63
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.5 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.363 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.883 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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