(2R,3R,4S,5R)-2-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro

Introduction

CAS No. :	1191237-69-0	MDL No. :	MFCD32666994
Formula :	C12H13N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRDWIEOJOWJCLU-LTGWCKQJSA-N
M.W :	291.26	Pubchem ID :	44468216
Synonyms :		Chemical Name :	(2R,3R,4S,5R)-2-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	68.48
TPSA :	149.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-1.41
Log Po/w (WLOGP) :	-1.96
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-1.93
Consensus Log Po/w :	-1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	33.2 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	16.9 mg/ml ; 0.058 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	160.0 mg/ml ; 0.548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.89

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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