2,5-Pyridinedicarboxylic acid

Introduction

CAS No. :	100-26-5	MDL No. :	MFCD00006297
Formula :	C7H5NO4	Boiling Point :	-
Linear Structure Formula :	(C5H3N)(COOH)2	InChI Key :	LVPMIMZXDYBCDF-UHFFFAOYSA-N
M.W :	167.12	Pubchem ID :	7493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.16
TPSA :	87.49 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	9.07 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.85 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	28.7 mg/ml ; 0.172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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