2-(tert-Butyl)benzene-1,4-diol

Introduction

CAS No. :	1948-33-0	MDL No. :
Formula :	C10H14O2	Boiling Point :	-
Linear Structure Formula :	C6H3C(CH3)3(OH)2	InChI Key :	BGNXCDMCOKJUMV-UHFFFAOYSA-N
M.W :	166.21	Pubchem ID :	16043
Synonyms :	tert-Butylhydroquinone	Chemical Name :	2-(tert-Butyl)benzene-1,4-diol(may occur to produce black solid)

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.76
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.183 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0764 mg/ml ; 0.00046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.591 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-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