1246616-66-9 Dimethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-dicarboxylate

Introduction

CAS No. :	1246616-66-9	MDL No. :	MFCD28128927
Formula :	C16H14O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REVROVKRCYLCAT-UHFFFAOYSA-N
M.W :	318.28	Pubchem ID :	87339061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.52
TPSA :	92.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.354 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.104 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00591 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

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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