(1R,1'R)-4,4'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-

Introduction

CAS No. :	144-68-3	MDL No. :	MFCD08435940
Formula :	C40H56O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKQXZKUSFCKOGQ-QAYBQHTQSA-N
M.W :	568.87	Pubchem ID :	5280899
Synonyms :	Anchovyxanthin;Zeaxanthol;beta-Carotene-3,3'-diol;Xanthophyll 3	Chemical Name :	(1R,1'R)-4,4'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(3,5,5-trimethylcyclohex-3-enol)

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.45
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	186.76
TPSA :	40.46 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) :	-2.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.27
Log Po/w (XLOGP3) :	10.91
Log Po/w (WLOGP) :	10.55
Log Po/w (MLOGP) :	6.96
Log Po/w (SILICOS-IT) :	10.9
Consensus Log Po/w :	9.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.58
Solubility :	0.00000015 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.72
Solubility :	0.0000000011 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000652 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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