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

Introduction

CAS No. :	4313-03-5	MDL No. :	MFCD00007005
Formula :	C7H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SATICYYAWWYRAM-VNKDHWASSA-N
M.W :	110.15	Pubchem ID :	5283321
Synonyms :	trans,trans-2,4-Heptadienall;(2E,4E)-Hepta-2,4-dienal	Chemical Name :	(2E,4E)-Hepta-2,4-dienal

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.02
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	4.97 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	2.83 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	20.2 mg/ml ; 0.183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P312	UN#:	2810
Hazard Statements:	H302-H311-H315	Packing Group:	Ⅲ
GHS Pictogram:

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