2,6-Pyridinedicarboxaldehyde

Introduction

CAS No. :	5431-44-7	MDL No. :	MFCD00010103
Formula :	C7H5NO2	Boiling Point :	No data available
Linear Structure Formula :	(C5H3N)(CHO)2	InChI Key :	PMWXGSWIOOVHEQ-UHFFFAOYSA-N
M.W :	135.12	Pubchem ID :	79485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.01
TPSA :	47.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.15
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.31 mg/ml ; 0.0541 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	13.7 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.74 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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

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