((2S,5R)-5-(6-Amino-9H-purin-9-yl)-2,5-dihydrofuran-2-yl)methanol

Introduction

CAS No. :	7057-48-9	MDL No. :	MFCD00040965
Formula :	C10H11N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFUOUIPRAAGUGF-NKWVEPMBSA-N
M.W :	233.23	Pubchem ID :	64975
Synonyms :	2'3'-didehydro-2'3'-dideoxyadenosine	Chemical Name :	((2S,5R)-5-(6-Amino-9H-purin-9-yl)-2,5-dihydrofuran-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.88
TPSA :	99.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	11.2 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	12.9 mg/ml ; 0.0552 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	42.4 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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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