(2E,4E,6Z)-Methyl deca-2,4,6-trienoate

Introduction

CAS No. :	51544-64-0	MDL No. :	MFCD18252310
Formula :	C11H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLNQRJFVXCCDKL-WJTNUVGISA-N
M.W :	180.24	Pubchem ID :	11052245
Synonyms :	Methyl (2E,4E,6Z)-decatrienoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.85
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.477 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0679 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.82 mg/ml ; 0.0378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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