Diethyl hydrogen phosphate

Introduction

CAS No. :	598-02-7	MDL No. :	MFCD00039889
Formula :	C4H11O4P	Boiling Point :	-
Linear Structure Formula :	(CH3CH2O)2POOH	InChI Key :	UCQFCFPECQILOL-UHFFFAOYSA-N
M.W :	154.10	Pubchem ID :	654
Synonyms :	Diethyl phosphoric acid;DEP;diethyl hydrogen phosphate;DPF	Chemical Name :	Diethyl hydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.34
TPSA :	65.57 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	68.0 mg/ml ; 0.442 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	35.5 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	65.4 mg/ml ; 0.425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P312-P304+P340-P270-P363-P302+P352-P280-P310-P321-P305+P351+P338-P260-P322-P303+P361+P353-P405-P264-P330	UN#:	3265
Hazard Statements:	H314-H302-H312	Packing Group:	Ⅲ
GHS Pictogram:

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