2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine

Introduction

CAS No. :	20419-68-5	MDL No. :	MFCD11846925
Formula :	C10H10Cl2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASNBMEFTEPQHDX-UHFFFAOYSA-N
M.W :	273.12	Pubchem ID :	270265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.8
TPSA :	52.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.102 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.156 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0923 mg/ml ; 0.000338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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