(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide

Introduction

CAS No. :	35920-39-9	MDL No. :	MFCD00069195
Formula :	C12H16N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JADDQZYHOWSFJD-FLNNQWSLSA-N
M.W :	308.29	Pubchem ID :	448222
Synonyms :	NECA;5'-(N-Ethylcarboxamido)adenosine;5'-Ethylcarboxamidoadenosine;Adenosine-5'N-ethylcarboxamide	Chemical Name :	(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.13
TPSA :	148.41 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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-2.15
Log Po/w (MLOGP) :	-2.6
Log Po/w (SILICOS-IT) :	-2.31
Consensus Log Po/w :	-1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	13.6 mg/ml ; 0.0441 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	3.44 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	89.3 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	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