Diethyl 4-hydroxypyridine-2,6-dicarboxylate

Introduction

CAS No. :	68631-52-7	MDL No. :	MFCD13189672
Formula :	C11H13NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQNBKZRLUKPGCF-UHFFFAOYSA-N
M.W :	239.23	Pubchem ID :	15198543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.43
TPSA :	85.72 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) :	1.87
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.52 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.233 mg/ml ; 0.000974 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.912 mg/ml ; 0.00381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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