(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,4,7,8-tetrahydroimidazo[4,5-d][

Introduction

CAS No. :	53910-25-1	MDL No. :	MFCD00078802
Formula :	C11H16N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPVKHBSQESCIEP-JQCXWYLXSA-N
M.W :	268.27	Pubchem ID :	439693
Synonyms :	CI-825;Deoxycoformycin;pentostatine. brand name: Nipent.;covidarabine;PD81565;NSC 247520;NSC 218321;2′-Deoxycoformycin;DCF;CL 67310465	Chemical Name :	(R)-3-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,4,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	72.08
TPSA :	112.13 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-2.09
Log Po/w (WLOGP) :	-2.59
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	151.0 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	491.0 mg/ml ; 1.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.28
Solubility :	517.0 mg/ml ; 1.93 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H350-H360	Packing Group:	Ⅲ
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