(2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofur

Introduction

CAS No. :	163042-96-4	MDL No. :	MFCD01861178
Formula :	C18H18ClIN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPSYPUKKXMNCNQ-PFHKOEEOSA-N
M.W :	544.73	Pubchem ID :	3035850
Synonyms :	2-Cl-IB-MECA;CF-102;Chloro-IB-MECA;Cl-IB-MECA;2-Chloro-IB-MECA	Chemical Name :	(2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	30
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 :	116.44
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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0236 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.027 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00834 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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