1067-71-6 Diethyl (2-oxopropyl)phosphonate

Introduction

CAS No. :	1067-71-6	MDL No. :	MFCD00044728
Formula :	C7H15O4P	Boiling Point :	No data available
Linear Structure Formula :	CH3C(O)CH2P(O)(OCH2CH3)2	InChI Key :	RSAFKRSMGOSHRK-UHFFFAOYSA-N
M.W :	194.17	Pubchem ID :	14028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.8
TPSA :	62.41 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	46.3 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	29.4 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.81 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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