Dihydrofuran-2,5-dione

Introduction

CAS No. :	108-30-5	MDL No. :	MFCD00005525
Formula :	C4H4O3	Boiling Point :	-
Linear Structure Formula :	O(COCH2)2	InChI Key :	RINCXYDBBGOEEQ-UHFFFAOYSA-N
M.W :	100.07	Pubchem ID :	7922
Synonyms :	Succinyl Oxide;SA	Chemical Name :	Dihydrofuran-2,5-dione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.71
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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	67.6 mg/ml ; 0.675 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	104.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	37.4 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P272-P260-P270-P264-P280-P284-P342+P311-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302-H314-H317-H334	Packing Group:	Ⅱ
GHS Pictogram:

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