(2R,3R,4S,5R)-2-(6-Amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Introduction

CAS No. :	146-77-0	MDL No. :	MFCD00005734
Formula :	C10H12ClN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIXYYZIIJIXVFW-UUOKFMHZSA-N
M.W :	301.69	Pubchem ID :	8974
Synonyms :	Antibiotic AT-265B;NSC 36896;BRN 0043957;CADO	Chemical Name :	(2R,3R,4S,5R)-2-(6-Amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

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 :	4.0
Molar Refractivity :	67.68
TPSA :	139.54 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) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-1.64
Log Po/w (MLOGP) :	-2.16
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	6.33 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	2.41 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	193.0 mg/ml ; 0.64 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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