4-(Cyclopropylsulfonyl)-2-fluoropyridine

Introduction

CAS No. :	2288709-94-2	MDL No. :	MFCD31715186
Formula :	C8H8FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFJJZRQMAUBGTN-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	134813664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.79
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.12 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.94 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.295 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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