2-Amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one

Introduction

CAS No. :	142217-81-0	MDL No. :	MFCD11977291
Formula :	C26H27N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KROVOOOAPHSWCR-FKBYEOEOSA-N
M.W :	457.52	Pubchem ID :	135565404
Synonyms :		Chemical Name :	2-Amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.83
TPSA :	108.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0453 mg/ml ; 0.000099 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0344 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000123 mg/ml ; 0.000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.59

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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