6-Chloro-2-iodopurine

Introduction

CAS No. :	18552-90-4	MDL No. :	MFCD09753499
Formula :	C5H2ClIN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZRNPDHDBPGZOA-UHFFFAOYSA-N
M.W :	280.45	Pubchem ID :	11361414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.41
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.145 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.865 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0523 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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