1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H

Introduction

CAS No. :	163252-36-6	MDL No. :	MFCD00935785
Formula :	C10H13FN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBBJCSTXCAQSSJ-XQXXSGGOSA-N
M.W :	260.22	Pubchem ID :	73115
Synonyms :	L-FMAU;Levovir	Chemical Name :	1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.12
TPSA :	104.55 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-1.47
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	24.5 mg/ml ; 0.0941 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	36.4 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	83.4 mg/ml ; 0.321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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