(all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,

Introduction

CAS No. :	303-98-0	MDL No. :	MFCD00042919
Formula :	C59H90O4	Boiling Point :	-
Linear Structure Formula :	CH2CH2CHCCH3CH2CH2CHCCH3CH2CH2CHCCH3CH2CH2CHCCH3(CH2)2CHC(CH3)2CHCCH3(CHCCH3CH2CH2)3CH2CH2CCH3CHC6O2(OCH3)2CH2CH3	InChI Key :	ACTIUHUUMQJHFO-UPTCCGCDSA-N
M.W :	863.34	Pubchem ID :	5281915
Synonyms :	CoQ10;Ubiquinone-10;NSC -40665;NSC 140665;Q 199;coenzyme Q;ubiquinone;Vitamin Q;Ubiquinone Q10;NSC 140865;Ubidecarenone	Chemical Name :	(all-E)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione

Physicochemical Properties

Num. heavy atoms :	63
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	31
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	280.5
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	2.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	11.79
Log Po/w (XLOGP3) :	19.42
Log Po/w (WLOGP) :	17.85
Log Po/w (MLOGP) :	8.01
Log Po/w (SILICOS-IT) :	19.41
Consensus Log Po/w :	15.3

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-15.38
Solubility :	0.0 mg/ml ; 4.16e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-20.81
Solubility :	1.34e-18 mg/ml ; 1.56e-21 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.05
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 :	8.28

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:

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