2,6-Dichloro-7-(2,2,2-trifluoroethyl)-7H-purine

Introduction

CAS No. :	1227047-31-5	MDL No. :	MFCD23132154
Formula :	C7H3Cl2F3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXLVAISNZXCKGB-UHFFFAOYSA-N
M.W :	271.03	Pubchem ID :	127263675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.6
TPSA :	43.6 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0532 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.068 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.037 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

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

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