9-beta-Arabinosylguanine

Introduction

CAS No. :	38819-10-2	MDL No. :	MFCD00065486
Formula :	C10H13N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYHBQMYGNKIUIF-FJFJXFQQSA-N
M.W :	283.24	Pubchem ID :	135499520
Synonyms :	AraG;ara-Guanosine;Ara-G , ara-Guanosine, Guanine Arabinoside;NSC 76352;Guanine Arabinoside	Chemical Name :	9-beta-Arabinosylguanine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	65.5
TPSA :	159.51 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-3.0
Log Po/w (MLOGP) :	-1.95
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	-1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	70.1 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	32.5 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.51
Solubility :	910.0 mg/ml ; 3.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.86

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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