Ethyl 3-(diethoxyphosphoryl)propanoate

Introduction

CAS No. :	3699-67-0	MDL No. :	MFCD00015167
Formula :	C9H19O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMJWCUOIOKBVNQ-UHFFFAOYSA-N
M.W :	238.22	Pubchem ID :	281204
Synonyms :		Chemical Name :	Ethyl 3-(diethoxyphosphoryl)propanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.5
TPSA :	71.64 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	25.2 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	8.06 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.31 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-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