(2E,4E)-Octa-2,4-dienal

Introduction

CAS No. :	30361-28-5	MDL No. :	MFCD00014676
Formula :	C8H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVVATNQISMINCX-YTXTXJHMSA-N
M.W :	124.18	Pubchem ID :	5283329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.82
TPSA :	17.07 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.4 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	0.856 mg/ml ; 0.00689 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	8.57 mg/ml ; 0.069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
GHS Pictogram:

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