(10-(4,5-Dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl)triphenylphosphonium bromide

Introduction

CAS No. :	934826-68-3	MDL No. :	MFCD29477502
Formula :	C36H42BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYHFWTRUGAFNKW-UHFFFAOYSA-M
M.W :	617.60	Pubchem ID :	16679091
Synonyms :	SKQ1;SKQ1 (bromide)	Chemical Name :	(10-(4,5-Dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl)triphenylphosphonium bromide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	179.0
TPSA :	47.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	10.38
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	6.39
Log Po/w (SILICOS-IT) :	9.85
Consensus Log Po/w :	6.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.62
Solubility :	0.000000149 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.32
Solubility :	0.0000000029 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.31
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317	Packing Group:	N/A
GHS Pictogram:

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