5-Bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	830346-48-0	MDL No. :	MFCD12546646
Formula :	C13H9BrF4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDQPTRWUBKZZFJ-UHFFFAOYSA-N
M.W :	381.12	Pubchem ID :	11682386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.7
TPSA :	54.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0203 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.77
Solubility :	0.064 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000473 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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