(2E,4E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

Introduction

CAS No. :	81485-25-8	MDL No. :	MFCD01742209
Formula :	C20H30O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUBHZHZSIKRVIV-KCXSXWJSSA-N
M.W :	302.45	Pubchem ID :	6437836
Synonyms :	NIK333	Chemical Name :	(2E,4E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.45
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.66
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	6.86
Log Po/w (WLOGP) :	5.99
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	5.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.00109 mg/ml ; 0.00000361 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.45
Solubility :	0.0000107 mg/ml ; 0.0000000352 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.171 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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