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

Introduction

CAS No. :	4097-22-7	MDL No. :	MFCD00010534
Formula :	C10H13N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVXRAFOPTSTNLL-NKWVEPMBSA-N
M.W :	235.24	Pubchem ID :	20039
Synonyms :	2′,3′-Dideoxyadenosine;ddA;D2A;CCRIS 428;Dideoxyadenosine;NSC 98700;ddAdo	Chemical Name :	((2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydrofuran-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.35
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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	8.95 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	9.29 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	14.6 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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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