(2R,3R,4R,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-2-(((4-chlorobenzoyl)oxy)methyl)-4-fluoro-4-methylt

Introduction

CAS No. :	1294481-82-5	MDL No. :	MFCD28501328
Formula :	C25H19Cl3FN5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWRGPCWFCOZJTQ-NMRNUDPRSA-N
M.W :	594.81	Pubchem ID :	46843956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.72
TPSA :	131.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	5.44
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.83
Solubility :	0.0000889 mg/ml ; 0.000000149 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.96
Solubility :	0.00000657 mg/ml ; 0.000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000407 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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