Dimethyl pyridine-2,6-dicarboxylate

Introduction

CAS No. :	5453-67-8	MDL No. :	MFCD00134493
Formula :	C9H9NO4	Boiling Point :	-
Linear Structure Formula :	C5NH3(COOCH3)2	InChI Key :	SNQQJEJPJMXYTR-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	79549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.8
TPSA :	65.49 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.62 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.25 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.28 mg/ml ; 0.00658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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:

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