Benzene-1,2,4,5-tetraol

Introduction

CAS No. :	636-32-8	MDL No. :	MFCD19441381
Formula :	C6H6O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYQMSQMCIYSXOW-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	69464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.53
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.7 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.42 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	120.0 mg/ml ; 0.847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

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