2-Ethylbutyl ((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy

Introduction

CAS No. :	1809249-37-3	MDL No. :	MFCD31657351
Formula :	C27H35N6O8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWWYLEGWBNMMLJ-YSOARWBDSA-N
M.W :	602.58	Pubchem ID :	121304016
Synonyms :	GS-5734;Remdesivir (CRM)	Chemical Name :	2-Ethylbutyl ((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	14
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	150.43
TPSA :	213.36 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0458 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000584 mg/ml ; 0.000000969 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.0103 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.33

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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