1186663-27-3 2-(Methylsulfonyl)-4-pyridinecarboxylic Acid

Introduction

CAS No. :	1186663-27-3	MDL No. :	MFCD12828707
Formula :	C7H7NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSTWSIYWXZCTEW-UHFFFAOYSA-N
M.W :	201.20	Pubchem ID :	53429572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.29
TPSA :	92.71 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	-1.55
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	10.9 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.2 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.87 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine