(1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol

Introduction

CAS No. :	142217-77-4	MDL No. :	MFCD09750977
Formula :	C32H33N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYPCZZWUNIHLBU-COROXYKFSA-N
M.W :	551.64	Pubchem ID :	45789858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.28
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	155.81
TPSA :	117.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.00159 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.17
Solubility :	0.000373 mg/ml ; 0.000000676 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.02
Solubility :	0.000000522 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.47

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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