1,4-Dioxane-2,5-dione

Introduction

CAS No. :	502-97-6	MDL No. :	MFCD00081108
Formula :	C4H4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKDVKSZUMVYZHH-UHFFFAOYSA-N
M.W :	116.07	Pubchem ID :	65432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.8
TPSA :	52.6 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	40.4 mg/ml ; 0.348 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	37.6 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	74.4 mg/ml ; 0.641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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