Diethyl pyridine-2,4-dicarboxylate

Introduction

CAS No. :	41438-38-4	MDL No. :	MFCD00152168
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUUDQLHCIAOWPR-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	170509
Synonyms :	2,4-DPD;2,4-Diethylpyridine dicarboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.41
TPSA :	65.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.67 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.551 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.226 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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