6-((3,5-Difluorophenyl)amino)-9-ethyl-9H-purine-2-carbonitrile

Introduction

CAS No. :	1199523-24-4	MDL No. :	MFCD18206889
Formula :	C14H10F2N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZYYBVWPURUFRR-UHFFFAOYSA-N
M.W :	300.27	Pubchem ID :	44143088
Synonyms :	ML920	Chemical Name :	6-((3,5-Difluorophenyl)amino)-9-ethyl-9H-purine-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.57
TPSA :	79.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0807 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0484 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00139 mg/ml ; 0.00000461 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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