Ethyl 4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate

Introduction

CAS No. :	10350-10-4	MDL No. :	MFCD00205625
Formula :	C9H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMCZAWPDHHYFPU-UHFFFAOYSA-N
M.W :	197.19	Pubchem ID :	54676534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.14
TPSA :	79.39 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.42 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.32 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.16 mg/ml ; 0.00589 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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