2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine

Introduction

CAS No. :	56741-95-8	MDL No. :	MFCD00813905
Formula :	C10H8BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIUUIPMOFZIWIZ-UHFFFAOYSA-N
M.W :	266.09	Pubchem ID :	135413497
Synonyms :	ABPP;U-54461;PNU 54461;NSC 149027	Chemical Name :	2-Amino-5-bromo-4-hydroxy-6-phenylpyrimidine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.4
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.425 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.2 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00713 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
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