4-((((2R,3S,4R,5R)-5-(6-Amino-8-((3,4-dichlorobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofu

Introduction

CAS No. :	1134156-31-2	MDL No. :	MFCD18086892
Formula :	C25H23Cl2N7O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXGGCBQORXDVTE-UMCMBGNQSA-N
M.W :	556.40	Pubchem ID :	25195348
Synonyms :		Chemical Name :	4-((((2R,3S,4R,5R)-5-(6-Amino-8-((3,4-dichlorobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	140.42
TPSA :	164.36 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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.0122 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00197 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000745 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.03

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

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