Methyl 5-(methylsulfonyl)picolinate

Introduction

CAS No. :	1201326-81-9	MDL No. :	MFCD16495880
Formula :	C8H9NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OANIRYJPNCZNHW-UHFFFAOYSA-N
M.W :	215.23	Pubchem ID :	53429647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.61
TPSA :	81.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	7.29 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.96 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.816 mg/ml ; 0.00379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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