3-Methoxydihydro-2H-pyran-4(3H)-one

Introduction

CAS No. :	624734-17-4	MDL No. :	MFCD09909903
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMJJPBWCARDMCG-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	23533610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.21
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	68.5 mg/ml ; 0.527 mol/l
Class :	Very soluble
Log S (Ali) :	0.2
Solubility :	207.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	22.8 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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