Ethyl octanoate

Introduction

CAS No. :	106-32-1	MDL No. :	MFCD00009552
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)6COOCH2CH3	InChI Key :	YYZUSRORWSJGET-UHFFFAOYSA-N
M.W :	172.26	Pubchem ID :	7799
Synonyms :	Octanoic acid ethyl ester

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.47
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.423 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0288 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.116 mg/ml ; 0.000673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
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