1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid

Introduction

CAS No. :	1335210-23-5	MDL No. :	MFCD28978322
Formula :	C13H17NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAXGEECGULRZGN-UHFFFAOYSA-N
M.W :	315.28	Pubchem ID :	53469000
Synonyms :		Chemical Name :	1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.29
TPSA :	113.29 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	4.0 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.64
Solubility :	0.729 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	13.3 mg/ml ; 0.0421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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