(2R,3R,4R,5R)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrah

Introduction

CAS No. :	817204-32-3	MDL No. :	MFCD23106344
Formula :	C31H26FN3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXEQSUUFNWPUJH-RDWHIKKYSA-N
M.W :	571.55	Pubchem ID :	11330583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.67
TPSA :	125.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000876 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.7
Solubility :	0.000115 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.00000138 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.28

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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