3-Fluorobenzenesulfonamide

Introduction

CAS No. :	1524-40-9	MDL No. :	MFCD00042284
Formula :	C6H6FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRINBBOGNYCAOV-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	150924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.39
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.34 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	6.88 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.01 mg/ml ; 0.00577 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:
Precautionary Statements:	P262-P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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