Disodium (ethyl phosphono)formate

Introduction

CAS No. :	55920-24-6	MDL No. :	MFCD25977182
Formula :	C3H5Na2O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDPIQTPOVWZZLI-UHFFFAOYSA-L
M.W :	198.02	Pubchem ID :	13077914
Synonyms :		Chemical Name :	Disodium (ethyl phosphono)formate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.13
TPSA :	99.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-30.81
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-6.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	90.4 mg/ml ; 0.457 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	34.0 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.79
Solubility :	1210.0 mg/ml ; 6.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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