(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

Introduction

CAS No. :	27876-94-4	MDL No. :	MFCD00017359
Formula :	C20H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PANKHBYNKQNAHN-MQQNZMFNSA-N
M.W :	328.40	Pubchem ID :	5281232
Synonyms :	Transcrocetin;NSC 407300	Chemical Name :	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.48
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00575 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.0000609 mg/ml ; 0.000000185 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	54.4 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.99

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

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