4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile

Introduction

CAS No. :	269055-15-4	MDL No. :	MFCD09837879
Formula :	C20H15BrN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYGWGZALEOIKDF-UHFFFAOYSA-N
M.W :	435.28	Pubchem ID :	193962
Synonyms :	R165335;TMC125;Etravirine. Intelence.	Chemical Name :	4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.56
TPSA :	120.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00122 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.7
Solubility :	0.0000864 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000676 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	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