2-Methylbutyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihyd

Introduction

CAS No. :	910129-15-6	MDL No. :	MFCD23135645
Formula :	C15H22FN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBAXSXXYPPILCT-DGHYOTGBSA-N
M.W :	359.35	Pubchem ID :	57355711
Synonyms :		Chemical Name :	2-Methylbutyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.25
TPSA :	122.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	3.08 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.904 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	11.2 mg/ml ; 0.0312 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.78

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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