S-(2-((3-Aminopropyl)amino)ethyl) O,O-dihydrogen phosphorothioate trihydrate

Introduction

CAS No. :	112901-68-5	MDL No. :	MFCD00453866
Formula :	C5H21N2O6PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXQPXJKRNHJWAX-UHFFFAOYSA-N
M.W :	268.27	Pubchem ID :	148139
Synonyms :	WR2721 trihydrate;Amifostine (hydrate);WR 2721;Ethyol	Chemical Name :	S-(2-((3-Aminopropyl)amino)ethyl) O,O-dihydrogen phosphorothioate trihydrate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	7.0
Molar Refractivity :	59.38
TPSA :	158.38 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	-5.88
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-3.66
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-2.24

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.66
Solubility :	124000.0 mg/ml ; 460.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.22
Solubility :	450000.0 mg/ml ; 1680.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	70.1 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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