N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-

Introduction

CAS No. :	96760-69-9	MDL No. :	MFCD00055047
Formula :	C28H32N8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFRJCQJVFMHZOO-QZHHGCDDSA-N
M.W :	576.60	Pubchem ID :	126054
Synonyms :	ADAC	Chemical Name :	N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)phenyl)acetamido)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.32
Num. rotatable bonds :	13
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	151.71
TPSA :	209.77 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 :	Yes
Log Kp (skin permeation) :	-9.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-1.12
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.12

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.496 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0377 mg/ml ; 0.0000654 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000546 mg/ml ; 0.000000946 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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