4415-87-6 Cyclobuta[1,2-c:3,4-c']difuran-1,3,4,6(3aH,3bH,6aH,6bH)-tetraone

Introduction

CAS No. :	4415-87-6	MDL No. :	MFCD00004944
Formula :	C8H4O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGYCECQIOXZODZ-UHFFFAOYSA-N
M.W :	196.11	Pubchem ID :	107280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.2
TPSA :	86.74 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.13
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	-1.37
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	104.0 mg/ml ; 0.531 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	161.0 mg/ml ; 0.82 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	121.0 mg/ml ; 0.617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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