2-Amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one

Introduction

CAS No. :	39809-25-1	MDL No. :	MFCD00866931
Formula :	C10H15N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNTOCHDNEULJHD-UHFFFAOYSA-N
M.W :	253.26	Pubchem ID :	135398748
Synonyms :	BRL 39123;VSA 671	Chemical Name :	2-Amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	65.37
TPSA :	130.05 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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-1.3
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	88.9 mg/ml ; 0.351 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	57.7 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	9.81 mg/ml ; 0.0387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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