3,3',5,5'-Tetra-tert-butyl-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dione

Introduction

CAS No. :	2455-14-3	MDL No. :	MFCD00051798
Formula :	C28H40O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQIGHOCYKUBBOE-UHFFFAOYSA-N
M.W :	408.62	Pubchem ID :	225283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.47
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.09
Log Po/w (XLOGP3) :	7.93
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	5.07
Log Po/w (SILICOS-IT) :	7.25
Consensus Log Po/w :	6.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.11
Solubility :	0.0000321 mg/ml ; 0.0000000785 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.5
Solubility :	0.0000013 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000775 mg/ml ; 0.00000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.98

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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