(S)-Isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy

Introduction

CAS No. :	1190307-88-0	MDL No. :	MFCD26523124
Formula :	C22H29FN3O9P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	529.45	Pubchem ID :	-
Synonyms :	GS-7977;PSI-7977;Resof;Hepcvir;Hepcinat;Vosevi;Virunon;Sovaldi;GI-7977	Chemical Name :	(S)-Isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.53
TPSA :	167.99 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.286 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0414 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0432 mg/ml ; 0.0000817 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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