2-Amino-4-hydroxy-6-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	1513-69-5	MDL No. :	MFCD00068093
Formula :	C5H4F3N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZEPSVMLZBXDPGU-UHFFFAOYSA-N
M.W :	179.10	Pubchem ID :	135418580
Synonyms :		Chemical Name :	2-Amino-4-hydroxy-6-(trifluoromethyl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.46
TPSA :	72.03 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.36 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.58 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	4.46 mg/ml ; 0.0249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine