9-Benzyl-2,6-dichloro-9H-purine

Introduction

CAS No. :	79064-26-9	MDL No. :	MFCD11047303
Formula :	C12H8Cl2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CUYCHULDTCBWLI-UHFFFAOYSA-N
M.W :	279.13	Pubchem ID :	236641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.09
TPSA :	43.6 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00775 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.00723 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.000899 mg/ml ; 0.00000322 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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