24244-60-8 2-(Phenylsulfonyl)pyridine

Introduction

CAS No. :	24244-60-8	MDL No. :	MFCD09999263
Formula :	C11H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPTVNPMFAZVTJG-UHFFFAOYSA-N
M.W :	219.26	Pubchem ID :	289829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.18
TPSA :	55.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.272 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.373 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00736 mg/ml ; 0.0000336 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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