(2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-((3-iodobenzyl)amino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carb

Introduction

CAS No. :	152918-18-8	MDL No. :	MFCD00671785
Formula :	C18H19IN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUJXGQILHAUCCV-MOROJQBDSA-N
M.W :	510.29	Pubchem ID :	123683
Synonyms :	IB-MECA;CF-101;ALB-7208	Chemical Name :	(2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-((3-iodobenzyl)amino)-9H-purin-9-yl)-N-methyltetrahydrofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	111.43
TPSA :	134.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.141 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.251 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0294 mg/ml ; 0.0000575 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.41

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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