958-09-8 (2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

Introduction

CAS No. :	958-09-8	MDL No. :	MFCD00005754
Formula :	C10H13N5O3	Boiling Point :	-
Linear Structure Formula :	NC(NH2)CNCHN(CHCH2CH(OH)CH(CH2OH)O)CNCH	InChI Key :	OLXZPDWKRNYJJZ-RRKCRQDMSA-N
M.W :	251.24	Pubchem ID :	13730
Synonyms :		Chemical Name :	(2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.51
TPSA :	119.31 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) :	-8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-1.27
Log Po/w (MLOGP) :	-1.54
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	12.9 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	8.21 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	100.0 mg/ml ; 0.398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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