209959-33-1 2-[Bis(tert-Butoxycarbonyl)amino]-5-bromopyrimidine

Introduction

CAS No. :	209959-33-1	MDL No. :	MFCD08275685
Formula :	C14H20BrN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDKYABNFMXOTAN-UHFFFAOYSA-N
M.W :	374.23	Pubchem ID :	11977091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.82
TPSA :	81.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0495 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0112 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0978 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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:

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