2,5-Di-tert-butylhydroquinone

Introduction

CAS No. :	88-58-4	MDL No. :	MFCD00008825
Formula :	C14H22O2	Boiling Point :	-
Linear Structure Formula :	C6H2(OH)2(C(CH3)3)2	InChI Key :	JZODKRWQWUWGCD-UHFFFAOYSA-N
M.W :	222.32	Pubchem ID :	2374
Synonyms :	BHQ

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.03
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0131 mg/ml ; 0.0000588 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00168 mg/ml ; 0.00000754 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.047 mg/ml ; 0.000211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P308+P313-P333+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H302-H317-H318-H341-H351-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