518048-02-7|Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrim

Introduction

CAS No. :	518048-02-7	MDL No. :	MFCD10698740
Formula :	C24H25FN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSQDMQRPJOGQNV-UHFFFAOYSA-N
M.W :	468.48	Pubchem ID :	54725153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.26
TPSA :	122.55 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0277 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00458 mg/ml ; 0.00000978 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.09
Solubility :	0.0000381 mg/ml ; 0.0000000813 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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