5-(((6-Methoxypyridin-3-yl)amino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	25063-69-8	MDL No. :	MFCD00170987
Formula :	C13H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRLXNXFZXSSOGO-UHFFFAOYSA-N
M.W :	278.26	Pubchem ID :	4255799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.9
TPSA :	86.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.626 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.213 mg/ml ; 0.000765 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.121 mg/ml ; 0.000434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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