1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)

Introduction

CAS No. :	1338466-77-5	MDL No. :	MFCD25563264
Formula :	C28H41N7O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXRGFPHDRFQODR-ICLZECGLSA-N
M.W :	539.67	Pubchem ID :	56962336
Synonyms :		Chemical Name :	1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.54
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	151.75
TPSA :	150.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.026 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00207 mg/ml ; 0.00000384 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00185 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.41

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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