2,2'-((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

Introduction

CAS No. :	7235-40-7	MDL No. :	MFCD00001556
Formula :	C40H56	Boiling Point :	-
Linear Structure Formula :	((CH3)3C6H6CHCHC2H3(CH)3C2H3CHCH)2	InChI Key :	OENHQHLEOONYIE-JLTXGRSLSA-N
M.W :	536.87	Pubchem ID :	5280489
Synonyms :	Provitamin A;beta-Carotene;Solatene;Provatene;NSC 62794;Lucarotin;KPMK;Food Orange 5	Chemical Name :	2,2'-((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(1,3,3-trimethylcyclohex-1-ene)

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.45
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	184.43
TPSA :	0.0 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) :	0.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.89
Log Po/w (XLOGP3) :	13.54
Log Po/w (WLOGP) :	12.61
Log Po/w (MLOGP) :	8.96
Log Po/w (SILICOS-IT) :	12.65
Consensus Log Po/w :	11.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.04
Solubility :	0.0000000049 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.6
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000138 mg/ml ; 0.0000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.19

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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