Pyridine-2-sulfonyl fluoride

Introduction

CAS No. :	878376-35-3	MDL No. :	MFCD09265513
Formula :	C5H4FNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCFXLXGZHDHJLB-UHFFFAOYSA-N
M.W :	161.15	Pubchem ID :	11615218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.58
TPSA :	55.41 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.43 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.14 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.976 mg/ml ; 0.00605 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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