2-tert-Butyl-1,4-benzoquinone

Introduction

CAS No. :	3602-55-9	MDL No. :	MFCD00666928
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	(CH3)3CC6H3O2	InChI Key :	NCCTVAJNFXYWTM-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	19211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.26
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.39 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.693 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.55 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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