7306-68-5|6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine

Introduction

CAS No. :	7306-68-5	MDL No. :	MFCD00022821
Formula :	C10H11ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QSTASPNCKDPSAH-UHFFFAOYSA-N
M.W :	238.67	Pubchem ID :	97740
Synonyms :		Chemical Name :	6-Chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine

Physicochemical Properties

Num. heavy atoms :	16
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 :	59.79
TPSA :	52.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.882 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.89 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.328 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine