6-Ethyl-4-methoxy-2-pyranone

Introduction

CAS No. :	106950-13-4	MDL No. :	MFCD09991688
Formula :	C8H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRYDMVQAZDVQSO-UHFFFAOYSA-N
M.W :	154.16	Pubchem ID :	11116262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.24
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.06 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.02 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.223 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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