2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	2460-77-7	MDL No. :	MFCD00019442
Formula :	C14H20O2	Boiling Point :	-
Linear Structure Formula :	C6(O)2H2(C4H9)2	InChI Key :	ZZYASVWWDLJXIM-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	17161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.23
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0305 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-4.85
Solubility :	0.00308 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.122 mg/ml ; 0.000556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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

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