1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

Introduction

CAS No. :	1123169-39-0	MDL No. :	MFCD12198446
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZLMUTMYNUZZTC-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	37134599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.73
TPSA :	59.3 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.8 mg/ml ; 0.0768 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	26.7 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	9.08 mg/ml ; 0.0543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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