3,4-Diethoxycyclobut-3-ene-1,2-dione

Introduction

CAS No. :	5231-87-8	MDL No. :	MFCD00001333
Formula :	C8H10O4	Boiling Point :	-
Linear Structure Formula :	C4O4(C2H5)2	InChI Key :	DFSFLZCLKYZYRD-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	123228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-1.18
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	15.1 mg/ml ; 0.0885 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.58 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.72 mg/ml ; 0.016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P272-P280-P285-P302+P352-P304+P340-P337+P313-P305+P351+P338-P333+P313-P342+P311-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H315-H317-H319-H334-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine