(6S,6'S)-3,3'-((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. :	472-61-7	MDL No. :	MFCD00672621
Formula :	C40H52O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQZIGYBFDRPAKN-UWFIBFSHSA-N
M.W :	596.84	Pubchem ID :	5281224
Synonyms :		Chemical Name :	(6S,6'S)-3,3'-((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(6-hydroxy-2,4,4-trimethylcyclohex-2-enone)

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	187.16
TPSA :	74.6 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) :	-2.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.59
Log Po/w (XLOGP3) :	10.27
Log Po/w (WLOGP) :	8.91
Log Po/w (MLOGP) :	5.09
Log Po/w (SILICOS-IT) :	10.33
Consensus Log Po/w :	8.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.35
Solubility :	0.000000266 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.77
Solubility :	0.000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.00124 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.53

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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