(2E,4E)-Hexa-2,4-dienoic acid

Introduction

CAS No. :	110-44-1	MDL No. :	MFCD00002703
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	CH3CHCHCHCHCOOH	InChI Key :	WSWCOQWTEOXDQX-MQQKCMAXSA-N
M.W :	112.13	Pubchem ID :	643460
Synonyms :		Chemical Name :	(2E,4E)-Hexa-2,4-dienoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.78
TPSA :	37.3 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	6.44 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	2.16 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	194.0 mg/ml ; 1.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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