(E)-3-(4-Fluorophenyl)acrylaldehyde

Introduction

CAS No. :	51791-26-5	MDL No. :	MFCD03425895
Formula :	C9H7FO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSIYEWBILJZDQH-OWOJBTEDSA-N
M.W :	150.15	Pubchem ID :	11217342
Synonyms :		Chemical Name :	(E)-3-(4-Fluorophenyl)acrylaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.5
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.748 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	1.55 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.302 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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