(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((cis-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl

Introduction

CAS No. :	1380288-87-8	MDL No. :	MFCD24849416
Formula :	C30H42N8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXFOLMYKSYSZQS-XKHGBIBOSA-N
M.W :	562.71	Pubchem ID :	57345410
Synonyms :	EPZ-5676	Chemical Name :	(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((cis-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.6
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	158.97
TPSA :	151.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000931 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.21
Solubility :	0.0000347 mg/ml ; 0.0000000617 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000958 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.9

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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