Methyl 3-(benzyloxy)-1-(2,3-dihydroxypropyl)-4-oxo-1,4-dihydropyridine-2-carboxylate

Introduction

CAS No. :	1206102-07-9	MDL No. :	MFCD22741605
Formula :	C17H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUVSRACZYLMJQD-UHFFFAOYSA-N
M.W :	333.34	Pubchem ID :	58277222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.16
TPSA :	97.99 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.02

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 :	2.12 mg/ml ; 0.00637 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.5 mg/ml ; 0.00451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0995 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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