Ethyl 2-(diethoxyphosphoryl)propanoate

Introduction

CAS No. :	3699-66-9	MDL No. :	MFCD00009159
Formula :	C9H19O5P	Boiling Point :	-
Linear Structure Formula :	(C2H5O)2P(O)CH(CH3)C(O)OC2H5	InChI Key :	BVSRWCMAJISCTD-UHFFFAOYSA-N
M.W :	238.22	Pubchem ID :	107155
Synonyms :	Triethyl 2-phosphonopropionate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	10.5 mg/ml ; 0.0441 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.44 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.09 mg/ml ; 0.013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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