519028-33-2|Benzyl (2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propa

Introduction

CAS No. :	519028-33-2	MDL No. :	MFCD30489073
Formula :	C23H23FN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFTMQWUCVXAFEB-UHFFFAOYSA-N
M.W :	454.45	Pubchem ID :	135446266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	117.36
TPSA :	133.41 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 :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0415 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00404 mg/ml ; 0.0000089 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.000013 mg/ml ; 0.0000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.55

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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