Ethyl hex-3-enoate

Introduction

CAS No. :	2396-83-0	MDL No. :	MFCD00036524
Formula :	C8H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTSFIPHRNAESED-AATRIKPKSA-N
M.W :	142.20	Pubchem ID :	5362622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.38
TPSA :	26.3 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.72 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.22 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.4 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	3
Precautionary Statements:	P262	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
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