(2E,4E)-Ethyl hexa-2,4-dienoate

Introduction

CAS No. :	2396-84-1	MDL No. :	MFCD00009296
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZZYKXXGCOLLLO-TWTPFVCWSA-N
M.W :	140.18	Pubchem ID :	1550470
Synonyms :		Chemical Name :	(2E,4E)-Ethyl hexa-2,4-dienoate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.91
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.97 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.05 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	17.6 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3082
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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