3084-40-0 Diethyl (hydroxymethyl)phosphonate

Introduction

CAS No. :	3084-40-0	MDL No. :	MFCD00014418
Formula :	C5H13O4P	Boiling Point :	-
Linear Structure Formula :	HOCH2PO(OC2H5)2	InChI Key :	RWIGWWBLTJLKMK-UHFFFAOYSA-N
M.W :	168.13	Pubchem ID :	76513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.14
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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	81.8 mg/ml ; 0.486 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	49.2 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	27.5 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

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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