108-55-4 Dihydro-2H-pyran-2,6(3H)-dione

Introduction

CAS No. :	108-55-4	MDL No. :	MFCD00006679
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	O(COCH2)2CH2	InChI Key :	VANNPISTIUFMLH-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	7940
Synonyms :		Chemical Name :	Dihydro-2H-pyran-2,6(3H)-dione

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.52
TPSA :	43.37 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	37.4 mg/ml ; 0.328 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	50.0 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	21.3 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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