2,3,5,6-Tetrachloro-4-(methylsulfonyl)pyridine

Introduction

CAS No. :	13108-52-6	MDL No. :	MFCD00054553
Formula :	C6H3Cl4NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMCCNOZOBBWFMN-UHFFFAOYSA-N
M.W :	294.97	Pubchem ID :	61579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.37
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.159 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.342 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00475 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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