6-Bromo-8-(2,6-dichlorophenyl)-9H-purine

Introduction

CAS No. :	1227958-56-6	MDL No. :	MFCD22576475
Formula :	C11H5BrCl2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPHQYGWOXFTDEY-UHFFFAOYSA-N
M.W :	343.99	Pubchem ID :	72207445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.84
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00294 mg/ml ; 0.00000854 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00446 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000638 mg/ml ; 0.000000185 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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