Diethyl 2-oxo-3-propylsuccinate

Introduction

CAS No. :	26103-78-6	MDL No. :	MFCD00032383
Formula :	C11H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQQZGZZZSPUFKV-UHFFFAOYSA-N
M.W :	230.26	Pubchem ID :	251154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.76
TPSA :	69.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.95 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.111 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.08 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	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