Methyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate

Introduction

CAS No. :	50593-91-4	MDL No. :	MFCD05664428
Formula :	C7H7BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYZJIEWTRJTWCD-UHFFFAOYSA-N
M.W :	263.11	Pubchem ID :	2794729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.73
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.394 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.178 mg/ml ; 0.000678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.218 mg/ml ; 0.000828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
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