1551-45-7 Ethyl 4-oxo-4H-pyran-2-carboxylate

Introduction

CAS No. :	1551-45-7	MDL No. :	MFCD17012130
Formula :	C8H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMLYKYFIFFAKJC-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	12417446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.06
TPSA :	56.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.58 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	8.07 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.654 mg/ml ; 0.00389 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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