5-(Benzyloxy)-1-(2,2-dimethoxyethyl)-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic acid

Introduction

CAS No. :	1973401-99-8	MDL No. :	N/A
Formula :	C19H21NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDJZLVRNTJZNRI-UHFFFAOYSA-N
M.W :	391.37	Pubchem ID :	134830452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.77
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.2 mg/ml ; 0.000512 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0257 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0543 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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