(2-Aminoethyl)phosphonic acid

Introduction

CAS No. :	2041-14-7	MDL No. :	MFCD00008182
Formula :	C2H8NO3P	Boiling Point :	-
Linear Structure Formula :	H2PO3CH2CH2NH2	InChI Key :	-
M.W :	125.06	Pubchem ID :	-
Synonyms :	2-Aminoethylphosphonic acid;2-AEP

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.42
TPSA :	93.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.15
Log Po/w (XLOGP3) :	-4.82
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-1.81
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	-1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.55
Solubility :	44700.0 mg/ml ; 357.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.49
Solubility :	386000.0 mg/ml ; 3090.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.84
Solubility :	873.0 mg/ml ; 6.98 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine