2-Chloro-N-[(3-iodophenyl)methyl]-2',3'-O-(1-methylethylidene) Adenosine

Introduction

CAS No. :	1000980-71-1	MDL No. :	MFCD30475782
Formula :	C20H21ClIN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCKHUABYZBGHID-SCFUHWHPSA-N
M.W :	557.77	Pubchem ID :	122173512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.98
TPSA :	103.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00403 mg/ml ; 0.00000723 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.0108 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000693 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.76

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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