3,4-Dihydroxy-3-cyclobutene-1,2-dione

Introduction

CAS No. :	2892-51-5	MDL No. :	MFCD00001334
Formula :	C4H2O4	Boiling Point :	-
Linear Structure Formula :	HOCC(O)C(O)COH	InChI Key :	PWEBUXCTKOWPCW-UHFFFAOYSA-N
M.W :	114.06	Pubchem ID :	17913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.3
TPSA :	74.6 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-2.65
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	-0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	92.0 mg/ml ; 0.806 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	48.6 mg/ml ; 0.426 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.47
Solubility :	337.0 mg/ml ; 2.95 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
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