119736-16-2|3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid

Introduction

CAS No. :	119736-16-2	MDL No. :	MFCD22741607
Formula :	C13H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJSJBKBZMGSIPT-UHFFFAOYSA-N
M.W :	246.22	Pubchem ID :	21792546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.92
TPSA :	76.74 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.669 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.427 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.026 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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