3-Oxabicyclo[3.1.0]hexane-2,4-dione

Introduction

CAS No. :	5617-74-3	MDL No. :	MFCD00126929
Formula :	C5H4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRMYHUFDVLRYPN-UHFFFAOYSA-N
M.W :	112.08	Pubchem ID :	2734721
Synonyms :

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 :	23.41
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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	47.7 mg/ml ; 0.425 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	72.0 mg/ml ; 0.642 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	61.9 mg/ml ; 0.552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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