39511-08-5 (E)-3-(Furan-2-yl)acrylaldehyde

Introduction

CAS No. :	39511-08-5	MDL No. :	MFCD00003256
Formula :	C7H6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZIRCHXYMBFNFD-HNQUOIGGSA-N
M.W :	122.12	Pubchem ID :	1549521
Synonyms :		Chemical Name :	(E)-3-(Furan-2-yl)acrylaldehyde

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.81
TPSA :	30.21 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.06 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.1 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.05 mg/ml ; 0.0249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine