trans-2-Hexenal

Introduction

CAS No. :	6728-26-3	MDL No. :	MFCD00007008
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH2CHCHCHO	InChI Key :	MBDOYVRWFFCFHM-SNAWJCMRSA-N
M.W :	98.14	Pubchem ID :	5281168
Synonyms :	Trans-​2-​Hexenal;Leaf aldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.68
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) :	1.74
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	6.08 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	3.2 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	9.1 mg/ml ; 0.0927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P280-P312	UN#:	1988
Hazard Statements:	H225-H302-H311-H317	Packing Group:	Ⅲ
GHS Pictogram:

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